[Synonyms]
ZINC02128560
ZINC08396715
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,
4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
Canonical SMILES: CC1CCCC(N1C(=O)CSC2=NN=C(N2C3=CC=CC(=C3)C)C4=CC=C(C=C4)Cl)C
Isomeric SMILES: C[C@H]1CCC[C@H](N1C(=O)CSC2=NN=C(N2C3=CC=CC(=C3)C)C4=CC=C(C=C4)Cl)C
InChI: InChI=1/C24H27ClN4OS/c1-16-6-4-9-21(14-16)29-23(19-10-12-20(25)13-11-19)
26-27-24(29)31-15-22(30)28-17(2)7-5-8-18(28)3/h4,6,9-14,17-18H,5,7-8,
15H2,1-3H3/t17-,18+
ZINC02128560
ZINC08396715
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 455.01538 [g/mol] |
| Molecular Formula | C24H27ClN4OS |
| XLogP | 7.5 |
| H-Bond Donor | 0 |
| H-Bond Acceptor | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 454.15941 |
| MonoIsotopic Mass | 454.15941 |
| Topological Polar Surface Area | 51 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 592 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 2 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,
4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
Canonical SMILES: CC1CCCC(N1C(=O)CSC2=NN=C(N2C3=CC=CC(=C3)C)C4=CC=C(C=C4)Cl)C
Isomeric SMILES: C[C@H]1CCC[C@H](N1C(=O)CSC2=NN=C(N2C3=CC=CC(=C3)C)C4=CC=C(C=C4)Cl)C
InChI: InChI=1/C24H27ClN4OS/c1-16-6-4-9-21(14-16)29-23(19-10-12-20(25)13-11-19)
26-27-24(29)31-15-22(30)28-17(2)7-5-8-18(28)3/h4,6,9-14,17-18H,5,7-8,
15H2,1-3H3/t17-,18+
