N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide

C30H40N6O5S — CID 70293522

About N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide

N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide (PubChem CID 70293522) has the molecular formula C30H40N6O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide
• PubChem CID: 70293522
• Molecular Formula: C30H40N6O5S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.28
• IUPAC Name: N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide
• SMILES: CC(=O)N1CCCC(n2c(C3=CCCC=C3)c(C(=O)N3CCNCC3)n(CCCNS(=O)(=O)c3ccccc3)c2=O)C1
• InChI: InChI=1S/C30H40N6O5S/c1-23(37)34-18-8-12-25(22-34)36-27(24-10-4-2-5-11-24)28(29(38)33-20-16-31-17-21-33)35(30(36)39)19-9-15-32-42(40,41)26-13-6-3-7-14-26/h3-4,6-7,10-11,13-14,25,31-32H,2,5,8-9,12,15-22H2,1H3
• InChIKey: ADEQCNWUVCVBDP-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 125.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide?

The IUPAC name of N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide (CID 70293522) is N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide.

What is the SMILES notation for N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide?

The canonical SMILES for N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide is CC(=O)N1CCCC(n2c(C3=CCCC=C3)c(C(=O)N3CCNCC3)n(CCCNS(=O)(=O)c3ccccc3)c2=O)C1.

What is the InChIKey of N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide?

The InChIKey is ADEQCNWUVCVBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O5S/c1-23(37)34-18-8-12-25(22-34)36-27(24-10-4-2-5-11-24)28(29(38)33-20-16-31-17-21-33)35(30(36)39)19-9-15-32-42(40,41)26-13-6-3-7-14-26/h3-4,6-7,10-11,13-14,25,31-32H,2,5,8-9,12,15-22H2,1H3.

What are the key properties of N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide?

N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide has a molecular weight of 596.75 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(1-acetylpiperidin-3-yl)-4-cyclohexa-1,5-dien-1-yl-2-oxo-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 70293522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).