N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide

C28H29ClN4O4S — CID 17098732

About N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide

N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide (PubChem CID 17098732) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide
• PubChem CID: 17098732
• Molecular Formula: C28H29ClN4O4S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)c(Cl)c2)c(OC)c1
• InChI: InChI=1S/C28H29ClN4O4S/c1-18-6-4-5-7-21(18)27(35)33-14-12-32(13-15-33)24-11-8-19(16-23(24)29)30-28(38)31-26(34)22-10-9-20(36-2)17-25(22)37-3/h4-11,16-17H,12-15H2,1-3H3,(H2,30,31,34,38)
• InChIKey: VIOMAWFSCBKXEX-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	4.75
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 N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide?

The IUPAC name of N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide (CID 17098732) is N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide.

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

The canonical SMILES for N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)c(Cl)c2)c(OC)c1.

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

The InChIKey is VIOMAWFSCBKXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-18-6-4-5-7-21(18)27(35)33-14-12-32(13-15-33)24-11-8-19(16-23(24)29)30-28(38)31-26(34)22-10-9-20(36-2)17-25(22)37-3/h4-11,16-17H,12-15H2,1-3H3,(H2,30,31,34,38).

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

N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide has a molecular weight of 553.08 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 17098732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).