5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C27H27ClN4O4S — CID 17334294

About 5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17334294) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 17334294
• Molecular Formula: C27H27ClN4O4S
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.14
• IUPAC Name: 5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3)CC2)cc1
• InChI: InChI=1S/C27H27ClN4O4S/c1-35-22-10-3-18(4-11-22)26(34)32-15-13-31(14-16-32)21-8-6-20(7-9-21)29-27(37)30-25(33)23-17-19(28)5-12-24(23)36-2/h3-12,17H,13-16H2,1-2H3,(H2,29,30,33,37)
• InChIKey: CFQRCXLHXWSLSR-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17334294) is 5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3)CC2)cc1.

What is the InChIKey of 5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The InChIKey is CFQRCXLHXWSLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4S/c1-35-22-10-3-18(4-11-22)26(34)32-15-13-31(14-16-32)21-8-6-20(7-9-21)29-27(37)30-25(33)23-17-19(28)5-12-24(23)36-2/h3-12,17H,13-16H2,1-2H3,(H2,29,30,33,37).

What are the key properties of 5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 539.06 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17334294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).