3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C27H27ClN4O4S — CID 17128107

About 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17128107) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 17128107
• Molecular Formula: C27H27ClN4O4S
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.14
• IUPAC Name: 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)CC2)c1
• InChI: InChI=1S/C27H27ClN4O4S/c1-35-23-15-19(16-24(17-23)36-2)26(34)32-12-10-31(11-13-32)22-8-6-21(7-9-22)29-27(37)30-25(33)18-4-3-5-20(28)14-18/h3-9,14-17H,10-13H2,1-2H3,(H2,29,30,33,37)
• InChIKey: AHKHUZNSESUMKX-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 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17128107) is 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)CC2)c1.

What is the InChIKey of 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

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

What are the key properties of 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)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 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17128107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).