N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

C27H34N6O4S — CID 17317657

About N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 17317657) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 17317657
• Molecular Formula: C27H34N6O4S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.24
• IUPAC Name: N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2)CC1
• InChI: InChI=1S/C27H34N6O4S/c1-2-6-25(34)32-17-15-30(16-18-32)22-10-8-21(9-11-22)28-27(38)29-26(35)20-7-12-23(24(19-20)33(36)37)31-13-4-3-5-14-31/h7-12,19H,2-6,13-18H2,1H3,(H2,28,29,35,38)
• InChIKey: FIXUWUKEGMCHRT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 111.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 17317657) is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2)CC1.

What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The InChIKey is FIXUWUKEGMCHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-2-6-25(34)32-17-15-30(16-18-32)22-10-8-21(9-11-22)28-27(38)29-26(35)20-7-12-23(24(19-20)33(36)37)31-13-4-3-5-14-31/h7-12,19H,2-6,13-18H2,1H3,(H2,28,29,35,38).

What are the key properties of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 538.67 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17317657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).