3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide

C23H22N4O2S — CID 91182231

IUPAC3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccccc2)C(C#N)C(SCC(=O)Nc2cccc(C)c2)=N1
InChIInChI=1S/C23H22N4O2S/c1-14-7-6-10-17(11-14)27-19(28)13-30-23-18(12-24)21(16-8-4-3-5-9-16)20(22(25)29)15(2)26-23/h3-11,18,21H,13H2,1-2H3,(H2,25,29)(H,27,28)
InChIKeyZTLZAZIZNQCQCO-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.76
Rot. Bonds5

About 3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide

3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide (PubChem CID 91182231) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide
PubChem CID91182231
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccccc2)C(C#N)C(SCC(=O)Nc2cccc(C)c2)=N1
InChIInChI=1S/C23H22N4O2S/c1-14-7-6-10-17(11-14)27-19(28)13-30-23-18(12-24)21(16-8-4-3-5-9-16)20(22(25)29)15(2)26-23/h3-11,18,21H,13H2,1-2H3,(H2,25,29)(H,27,28)
InChIKeyZTLZAZIZNQCQCO-UHFFFAOYSA-N
XLogP3.76
TPSA108.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide
CID 91117925
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide
CID 91000240
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
3-cyano-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
CID 74723515
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile
CID 7458754
N-(3-methylphenyl)-2-[(5-methyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 123185747
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1243855
N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712480
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 21371554
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide (CID 91182231) is 3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide is CC1=C(C(N)=O)C(c2ccccc2)C(C#N)C(SCC(=O)Nc2cccc(C)c2)=N1.
What is the InChIKey of 3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide?
The InChIKey is ZTLZAZIZNQCQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-14-7-6-10-17(11-14)27-19(28)13-30-23-18(12-24)21(16-8-4-3-5-9-16)20(22(25)29)15(2)26-23/h3-11,18,21H,13H2,1-2H3,(H2,25,29)(H,27,28).
What are the key properties of 3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide?
3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 91182231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).