3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide

C23H25Cl3N4O3S — CID 3333717

About 3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide

3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 3333717) has the molecular formula C23H25Cl3N4O3S and a molecular weight of 543.90 g/mol. Its IUPAC name is 3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
• PubChem CID: 3333717
• Molecular Formula: C23H25Cl3N4O3S
• Molecular Weight: 543.90 g/mol
• Exact Mass: 542.07
• IUPAC Name: 3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
• SMILES: COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1
• InChI: InChI=1S/C23H25Cl3N4O3S/c1-13(2)22(32)30-8-6-29(7-9-30)19-5-4-15(12-17(19)25)27-23(34)28-21(31)16-10-14(24)11-18(26)20(16)33-3/h4-5,10-13H,6-9H2,1-3H3,(H2,27,28,31,34)
• InChIKey: WGSBMTQFPDQONW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.90
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?

The IUPAC name of 3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide (CID 3333717) is 3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide.

What is the SMILES notation for 3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?

The canonical SMILES for 3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide is COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1.

What is the InChIKey of 3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?

The InChIKey is WGSBMTQFPDQONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N4O3S/c1-13(2)22(32)30-8-6-29(7-9-30)19-5-4-15(12-17(19)25)27-23(34)28-21(31)16-10-14(24)11-18(26)20(16)33-3/h4-5,10-13H,6-9H2,1-3H3,(H2,27,28,31,34).

What are the key properties of 3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?

3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 543.90 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 3333717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).