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

C26H32N6O4S — CID 17317523

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

N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17317523) has the molecular formula C26H32N6O4S and a molecular weight of 524.65 g/mol. Its IUPAC name is N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 17317523
• Molecular Formula: C26H32N6O4S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.22
• IUPAC Name: N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1
• InChI: InChI=1S/C26H32N6O4S/c1-18(2)25(34)31-15-13-29(14-16-31)21-8-6-20(7-9-21)27-26(37)28-24(33)19-5-10-22(23(17-19)32(35)36)30-11-3-4-12-30/h5-10,17-18H,3-4,11-16H2,1-2H3,(H2,27,28,33,37)
• InChIKey: GCHFCTDMEZUCAW-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 111.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	3.63
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-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17317523) is N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

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

The canonical SMILES for N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1.

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

The InChIKey is GCHFCTDMEZUCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S/c1-18(2)25(34)31-15-13-29(14-16-31)21-8-6-20(7-9-21)27-26(37)28-24(33)19-5-10-22(23(17-19)32(35)36)30-11-3-4-12-30/h5-10,17-18H,3-4,11-16H2,1-2H3,(H2,27,28,33,37).

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

N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 524.65 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17317523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).