N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

C28H31ClN4O4S — CID 17318077

About N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 17318077) has the molecular formula C28H31ClN4O4S and a molecular weight of 555.10 g/mol. Its IUPAC name is N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 17318077
• Molecular Formula: C28H31ClN4O4S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.18
• IUPAC Name: N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C28H31ClN4O4S/c1-35-24-16-20(17-25(36-2)26(24)37-3)27(34)31-28(38)30-21-8-10-22(11-9-21)33-14-12-32(13-15-33)18-19-6-4-5-7-23(19)29/h4-11,16-17H,12-15,18H2,1-3H3,(H2,30,31,34,38)
• InChIKey: PNKJKFPHBNCBDN-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 75.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	4.81
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 17318077) is N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc(OC)c1OC.

What is the InChIKey of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?

The InChIKey is PNKJKFPHBNCBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4S/c1-35-24-16-20(17-25(36-2)26(24)37-3)27(34)31-28(38)30-21-8-10-22(11-9-21)33-14-12-32(13-15-33)18-19-6-4-5-7-23(19)29/h4-11,16-17H,12-15,18H2,1-3H3,(H2,30,31,34,38).

What are the key properties of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?

N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 555.10 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17318077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).