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(2S)-N-(5-chloropyridin-2-yl)-2-[[5-[(4-methoxyphenyl)amino]-1,3,,4-t

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摘 要: (2S)-N-(5-chloropyridin-2-yl)-2-[[5-[(4-methoxyphenyl)amino]-1,3,,4-thiadiazol-2-yl]sulfanyl]propanamide,Canonical SMILES: CC(C(=O)NC1=NC=C(C=C1)Cl)SC2=NN=C(S2)NC3=CC=C(C=C3)OC,Isomeric SMILES: C[C@@H](C(=O)NC1=NC=C(C=C1)Cl)SC2=NN=C(S2)NC3=CC=C(C=C3
[Synonyms]

[Structure]
 (2S)-N-(5-chloropyridin-2-yl)-2-[[5-[(4-methoxyphenyl)amino]-1,3,,4-t

[ Properties Computed from Structure]
Molecular Weight421.92424 [g/mol]
Molecular FormulaC17H16ClN5O2S2
XLogP4
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count6
Exact Mass421.043394
MonoIsotopic Mass421.043394
Topological Polar Surface Area89
Heavy Atom Count27
Formal Charge0
Complexity484
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-N-(5-chloropyridin-2-yl)-2-[[5-[(4-methoxyphenyl)amino]-1,3,
4-thiadiazol-2-yl]sulfanyl]propanamide
Canonical SMILES: CC(C(=O)NC1=NC=C(C=C1)Cl)SC2=NN=C(S2)NC3=CC=C(C=C3)OC
Isomeric SMILES: C[C@@H](C(=O)NC1=NC=C(C=C1)Cl)SC2=NN=C(S2)NC3=CC=C(C=C3)OC
InChI: InChI=1/C17H16ClN5O2S2/c1-10(15(24)21-14-8-3-11(18)9-19-14)26-17-23-22-
16(27-17)20-12-4-6-13(25-2)7-5-12/h3-10H,1-2H3,(H,20,22)(H,19,21,
24)/t10-/m0/s1/f/h20-21H

 
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