N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

C27H33ClN6O4S — CID 17317542

About N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 17317542) has the molecular formula C27H33ClN6O4S and a molecular weight of 573.12 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 17317542
• Molecular Formula: C27H33ClN6O4S
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.20
• IUPAC Name: N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1
• InChI: InChI=1S/C27H33ClN6O4S/c1-18(2)26(36)33-14-12-32(13-15-33)22-9-7-20(17-21(22)28)29-27(39)30-25(35)19-6-8-23(24(16-19)34(37)38)31-10-4-3-5-11-31/h6-9,16-18H,3-5,10-15H2,1-2H3,(H2,29,30,35,39)
• InChIKey: WIINXPBTBFZBIU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 111.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	4.67
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-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 17317542) is N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1.

What is the InChIKey of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The InChIKey is WIINXPBTBFZBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O4S/c1-18(2)26(36)33-14-12-32(13-15-33)22-9-7-20(17-21(22)28)29-27(39)30-25(35)19-6-8-23(24(16-19)34(37)38)31-10-4-3-5-11-31/h6-9,16-18H,3-5,10-15H2,1-2H3,(H2,29,30,35,39).

What are the key properties of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 573.12 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17317542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).