N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

C27H34N4O4S — CID 57394684

About N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (PubChem CID 57394684) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
• PubChem CID: 57394684
• Molecular Formula: C27H34N4O4S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.23
• IUPAC Name: N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(Cc3ccccc3)CC2(C)C)cc1
• InChI: InChI=1S/C27H34N4O4S/c1-20-9-11-22(12-10-20)36(34,35)31-16-14-28-26(33)23(31)17-25(32)29-24-13-15-30(19-27(24,2)3)18-21-7-5-4-6-8-21/h4-12,14,16,23-24H,13,15,17-19H2,1-3H3,(H,28,33)(H,29,32)/t23-,24+/m1/s1
• InChIKey: KZMHNMDBQYDMHY-RPWUZVMVSA-N
• XLogP: 2.76
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?

The IUPAC name of N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (CID 57394684) is N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.

What is the SMILES notation for N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?

The canonical SMILES for N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(Cc3ccccc3)CC2(C)C)cc1.

What is the InChIKey of N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?

The InChIKey is KZMHNMDBQYDMHY-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-20-9-11-22(12-10-20)36(34,35)31-16-14-28-26(33)23(31)17-25(32)29-24-13-15-30(19-27(24,2)3)18-21-7-5-4-6-8-21/h4-12,14,16,23-24H,13,15,17-19H2,1-3H3,(H,28,33)(H,29,32)/t23-,24+/m1/s1.

What are the key properties of N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?

N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide has a molecular weight of 510.66 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-1-benzyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is sourced from PubChem (CID 57394684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).