4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide

C27H27N5O5S — CID 4501583

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

4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 4501583) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is 4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
• PubChem CID: 4501583
• Molecular Formula: C27H27N5O5S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.17
• IUPAC Name: 4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
• SMILES: COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H27N5O5S/c1-18-5-3-4-6-22(18)26(34)31-15-13-30(14-16-31)21-10-8-20(9-11-21)28-27(38)29-25(33)19-7-12-24(37-2)23(17-19)32(35)36/h3-12,17H,13-16H2,1-2H3,(H2,28,29,33,38)
• InChIKey: YBFUVZHIMQJJHF-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 117.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.00
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-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide?

The IUPAC name of 4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide (CID 4501583) is 4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide.

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

The canonical SMILES for 4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1[N+](=O)[O-].

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

The InChIKey is YBFUVZHIMQJJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-18-5-3-4-6-22(18)26(34)31-15-13-30(14-16-31)21-10-8-20(9-11-21)28-27(38)29-25(33)19-7-12-24(37-2)23(17-19)32(35)36/h3-12,17H,13-16H2,1-2H3,(H2,28,29,33,38).

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

4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 533.61 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 4501583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).