N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide

C29H26ClN5O2S — CID 3735418

About N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide

N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 3735418) has the molecular formula C29H26ClN5O2S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 3735418
• Molecular Formula: C29H26ClN5O2S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.15
• IUPAC Name: N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccncc2)C(C#N)=C(SCC(=O)Nc2ccc(C)cc2C)N1
• InChI: InChI=1S/C29H26ClN5O2S/c1-17-4-9-24(18(2)14-17)35-25(36)16-38-29-23(15-31)27(20-10-12-32-13-11-20)26(19(3)33-29)28(37)34-22-7-5-21(30)6-8-22/h4-14,27,33H,16H2,1-3H3,(H,34,37)(H,35,36)
• InChIKey: ZHBFCMJKLUNTIA-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 106.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide (CID 3735418) is N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccncc2)C(C#N)=C(SCC(=O)Nc2ccc(C)cc2C)N1.

What is the InChIKey of N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?

The InChIKey is ZHBFCMJKLUNTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O2S/c1-17-4-9-24(18(2)14-17)35-25(36)16-38-29-23(15-31)27(20-10-12-32-13-11-20)26(19(3)33-29)28(37)34-22-7-5-21(30)6-8-22/h4-14,27,33H,16H2,1-3H3,(H,34,37)(H,35,36).

What are the key properties of N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?

N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 544.08 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 3735418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).