N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide

C18H17ClN4O2S — CID 7613685

About N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide (PubChem CID 7613685) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
• PubChem CID: 7613685
• Molecular Formula: C18H17ClN4O2S
• Molecular Weight: 388.88 g/mol
• Exact Mass: 388.08
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
• SMILES: CC1(C)C(C#N)=C(SCC(=O)NCc2ccc(Cl)cc2)NC(=O)[C@@H]1C#N
• InChI: InChI=1S/C18H17ClN4O2S/c1-18(2)13(7-20)16(25)23-17(14(18)8-21)26-10-15(24)22-9-11-3-5-12(19)6-4-11/h3-6,13H,9-10H2,1-2H3,(H,22,24)(H,23,25)/t13-/m0/s1
• InChIKey: UVFCQVVBAFUEGB-ZDUSSCGKSA-N
• XLogP: 2.72
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.88
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide (CID 7613685) is N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide is CC1(C)C(C#N)=C(SCC(=O)NCc2ccc(Cl)cc2)NC(=O)[C@@H]1C#N.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?

The InChIKey is UVFCQVVBAFUEGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-18(2)13(7-20)16(25)23-17(14(18)8-21)26-10-15(24)22-9-11-3-5-12(19)6-4-11/h3-6,13H,9-10H2,1-2H3,(H,22,24)(H,23,25)/t13-/m0/s1.

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?

N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide has a molecular weight of 388.88 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 7613685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).