4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide

C28H36N6O4S — CID 43913908

About 4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide

4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 43913908) has the molecular formula C28H36N6O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
• PubChem CID: 43913908
• Molecular Formula: C28H36N6O4S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.25
• IUPAC Name: 4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
• SMILES: CC1CCN(c2ccc(C(=O)NC(=S)Nc3ccc(N4CCN(C(=O)C(C)C)CC4)cc3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C28H36N6O4S/c1-19(2)27(36)33-16-14-31(15-17-33)23-7-5-22(6-8-23)29-28(39)30-26(35)21-4-9-24(25(18-21)34(37)38)32-12-10-20(3)11-13-32/h4-9,18-20H,10-17H2,1-3H3,(H2,29,30,35,39)
• InChIKey: DBBULDSAUKUDOR-UHFFFAOYSA-N
• XLogP: 4.26
• 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	552.70
LogP ≤ 5	4.26
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 4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide?

The IUPAC name of 4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide (CID 43913908) is 4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide.

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

The canonical SMILES for 4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide is CC1CCN(c2ccc(C(=O)NC(=S)Nc3ccc(N4CCN(C(=O)C(C)C)CC4)cc3)cc2[N+](=O)[O-])CC1.

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

The InChIKey is DBBULDSAUKUDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4S/c1-19(2)27(36)33-16-14-31(15-17-33)23-7-5-22(6-8-23)29-28(39)30-26(35)21-4-9-24(25(18-21)34(37)38)32-12-10-20(3)11-13-32/h4-9,18-20H,10-17H2,1-3H3,(H2,29,30,35,39).

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

4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 552.70 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 43913908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).