N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C31H35ClN6O3S — CID 43914593

About N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 43914593) has the molecular formula C31H35ClN6O3S and a molecular weight of 607.18 g/mol. Its IUPAC name is N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
• PubChem CID: 43914593
• Molecular Formula: C31H35ClN6O3S
• Molecular Weight: 607.18 g/mol
• Exact Mass: 606.22
• IUPAC Name: N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
• SMILES: CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)CC1
• InChI: InChI=1S/C31H35ClN6O3S/c1-22-12-14-37(15-13-22)29-11-10-26(38(40)41)20-27(29)30(39)34-31(42)33-24-6-8-25(9-7-24)36-18-16-35(17-19-36)21-23-4-2-3-5-28(23)32/h2-11,20,22H,12-19,21H2,1H3,(H2,33,34,39,42)
• InChIKey: CDAFIXWJUXRBQT-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 93.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.18
LogP ≤ 5	5.93
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-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?

The IUPAC name of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 43914593) is N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

What is the SMILES notation for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?

The canonical SMILES for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)CC1.

What is the InChIKey of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?

The InChIKey is CDAFIXWJUXRBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3S/c1-22-12-14-37(15-13-22)29-11-10-26(38(40)41)20-27(29)30(39)34-31(42)33-24-6-8-25(9-7-24)36-18-16-35(17-19-36)21-23-4-2-3-5-28(23)32/h2-11,20,22H,12-19,21H2,1H3,(H2,33,34,39,42).

What are the key properties of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?

N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 607.18 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 43914593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).