4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide

C31H35FN4O3S — CID 22356987

About 4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide

4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide (PubChem CID 22356987) has the molecular formula C31H35FN4O3S and a molecular weight of 562.71 g/mol. Its IUPAC name is 4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide
• PubChem CID: 22356987
• Molecular Formula: C31H35FN4O3S
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.24
• IUPAC Name: 4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide
• SMILES: CCN(C(N)=S)c1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2OC)cc1
• InChI: InChI=1S/C31H35FN4O3S/c1-3-35(31(33)40)26-14-10-24(11-15-26)30(38)36(27-6-4-5-7-28(27)39-2)21-20-34-18-16-23(17-19-34)29(37)22-8-12-25(32)13-9-22/h4-15,23H,3,16-21H2,1-2H3,(H2,33,40)
• InChIKey: IDCWCBZENRSAAC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 79.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide?

The IUPAC name of 4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide (CID 22356987) is 4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide.

What is the SMILES notation for 4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide?

The canonical SMILES for 4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide is CCN(C(N)=S)c1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2OC)cc1.

What is the InChIKey of 4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide?

The InChIKey is IDCWCBZENRSAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O3S/c1-3-35(31(33)40)26-14-10-24(11-15-26)30(38)36(27-6-4-5-7-28(27)39-2)21-20-34-18-16-23(17-19-34)29(37)22-8-12-25(32)13-9-22/h4-15,23H,3,16-21H2,1-2H3,(H2,33,40).

What are the key properties of 4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide?

4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide has a molecular weight of 562.71 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 22356987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).