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

C26H25Cl2FN4O2S — CID 17318173

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

3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 17318173) has the molecular formula C26H25Cl2FN4O2S and a molecular weight of 547.48 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
• PubChem CID: 17318173
• Molecular Formula: C26H25Cl2FN4O2S
• Molecular Weight: 547.48 g/mol
• Exact Mass: 546.11
• IUPAC Name: 3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
• SMILES: COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1
• InChI: InChI=1S/C26H25Cl2FN4O2S/c1-35-24-21(14-18(27)15-22(24)28)25(34)31-26(36)30-19-6-8-20(9-7-19)33-12-10-32(11-13-33)16-17-4-2-3-5-23(17)29/h2-9,14-15H,10-13,16H2,1H3,(H2,30,31,34,36)
• InChIKey: VSRVVMYVADUFIJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	5.59
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-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide?

The IUPAC name of 3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide (CID 17318173) is 3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide.

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

The canonical SMILES for 3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide is COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1.

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

The InChIKey is VSRVVMYVADUFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O2S/c1-35-24-21(14-18(27)15-22(24)28)25(34)31-26(36)30-19-6-8-20(9-7-19)33-12-10-32(11-13-33)16-17-4-2-3-5-23(17)29/h2-9,14-15H,10-13,16H2,1H3,(H2,30,31,34,36).

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

3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 547.48 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17318173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).