(4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide

C22H17ClN4OS — CID 51468349

IUPAC(4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccccc2)C(C#N)=C(SCC#N)N1
InChIInChI=1S/C22H17ClN4OS/c1-14-19(21(28)27-18-10-6-5-9-17(18)23)20(15-7-3-2-4-8-15)16(13-25)22(26-14)29-12-11-24/h2-10,20,26H,12H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyZWJYCBPPGKMPHM-FQEVSTJZSA-N
MW420.93 g/mol
LogP4.93
Rot. Bonds5

About (4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide

(4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 51468349) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is (4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID51468349
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC Name(4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccccc2)C(C#N)=C(SCC#N)N1
InChIInChI=1S/C22H17ClN4OS/c1-14-19(21(28)27-18-10-6-5-9-17(18)23)20(15-7-3-2-4-8-15)16(13-25)22(26-14)29-12-11-24/h2-10,20,26H,12H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyZWJYCBPPGKMPHM-FQEVSTJZSA-N
XLogP4.93
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 51500462
(4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 51500396
(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1134373
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368328
4-(2-chlorophenyl)-5-cyano-2-methyl-N-(2-methylphenyl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 2841326
(4R)-5-cyano-2-methyl-6-methylsulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 51380859
(4R)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 35793142
5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2833752
6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 3968983
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349721
(4R)-5-cyano-2-methyl-N,4-diphenyl-6-(pyridin-4-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide
CID 1005366
(4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 28717769

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide (CID 51468349) is (4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccccc2)C(C#N)=C(SCC#N)N1.
What is the InChIKey of (4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is ZWJYCBPPGKMPHM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c1-14-19(21(28)27-18-10-6-5-9-17(18)23)20(15-7-3-2-4-8-15)16(13-25)22(26-14)29-12-11-24/h2-10,20,26H,12H2,1H3,(H,27,28)/t20-/m0/s1.
What are the key properties of (4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?
(4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 420.93 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 51468349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).