2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide

C35H40N6O6S — CID 59292456

About 2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide

2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide (PubChem CID 59292456) has the molecular formula C35H40N6O6S and a molecular weight of 672.81 g/mol. Its IUPAC name is 2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide
• PubChem CID: 59292456
• Molecular Formula: C35H40N6O6S
• Molecular Weight: 672.81 g/mol
• Exact Mass: 672.27
• IUPAC Name: 2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide
• SMILES: CNC(=O)COc1cccc(Cn2c(C(=O)N3CCNCC3)c(-c3ccccc3)n(C3CCCN(S(=O)(=O)c4ccccc4)C3)c2=O)c1
• InChI: InChI=1S/C35H40N6O6S/c1-36-31(42)25-47-29-14-8-10-26(22-29)23-40-33(34(43)38-20-17-37-18-21-38)32(27-11-4-2-5-12-27)41(35(40)44)28-13-9-19-39(24-28)48(45,46)30-15-6-3-7-16-30/h2-8,10-12,14-16,22,28,37H,9,13,17-21,23-25H2,1H3,(H,36,42)
• InChIKey: OYLWUHFHVJCOQR-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.81
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide?

The IUPAC name of 2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide (CID 59292456) is 2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide.

What is the SMILES notation for 2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide?

The canonical SMILES for 2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(Cn2c(C(=O)N3CCNCC3)c(-c3ccccc3)n(C3CCCN(S(=O)(=O)c4ccccc4)C3)c2=O)c1.

What is the InChIKey of 2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide?

The InChIKey is OYLWUHFHVJCOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O6S/c1-36-31(42)25-47-29-14-8-10-26(22-29)23-40-33(34(43)38-20-17-37-18-21-38)32(27-11-4-2-5-12-27)41(35(40)44)28-13-9-19-39(24-28)48(45,46)30-15-6-3-7-16-30/h2-8,10-12,14-16,22,28,37H,9,13,17-21,23-25H2,1H3,(H,36,42).

What are the key properties of 2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide?

2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide has a molecular weight of 672.81 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 59292456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).