(4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide

C26H22N4OS — CID 1121527

IUPAC(4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccncc2)C(C#N)=C(SCc2ccccc2)N1
InChIInChI=1S/C26H22N4OS/c1-18-23(25(31)30-21-10-6-3-7-11-21)24(20-12-14-28-15-13-20)22(16-27)26(29-18)32-17-19-8-4-2-5-9-19/h2-15,24,29H,17H2,1H3,(H,30,31)/t24-/m1/s1
InChIKeyVFJVCSXGHVNUCL-XMMPIXPASA-N
MW438.56 g/mol
LogP5.35
Rot. Bonds6

About (4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide

(4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 1121527) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is (4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
PubChem CID1121527
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name(4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccncc2)C(C#N)=C(SCc2ccccc2)N1
InChIInChI=1S/C26H22N4OS/c1-18-23(25(31)30-21-10-6-3-7-11-21)24(20-12-14-28-15-13-20)22(16-27)26(29-18)32-17-19-8-4-2-5-9-19/h2-15,24,29H,17H2,1H3,(H,30,31)/t24-/m1/s1
InChIKeyVFJVCSXGHVNUCL-XMMPIXPASA-N
XLogP5.35
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-5-cyano-2-methyl-N,4-diphenyl-6-(pyridin-4-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide
CID 1005366
(4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 34317961
(4S)-5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121515
(4R)-5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121512
6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2835601
5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2833752
(4R)-5-cyano-2-methyl-6-methylsulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 51380859
6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 5112768
(4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 98368301
(4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1418653
benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121539
methyl 2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 2835613

Frequently Asked Questions

What is the IUPAC name of (4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide (CID 1121527) is (4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccncc2)C(C#N)=C(SCc2ccccc2)N1.
What is the InChIKey of (4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is VFJVCSXGHVNUCL-XMMPIXPASA-N. The full InChI is InChI=1S/C26H22N4OS/c1-18-23(25(31)30-21-10-6-3-7-11-21)24(20-12-14-28-15-13-20)22(16-27)26(29-18)32-17-19-8-4-2-5-9-19/h2-15,24,29H,17H2,1H3,(H,30,31)/t24-/m1/s1.
What are the key properties of (4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
(4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 438.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 1121527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).