1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C28H26FN5O2S — CID 20887075

About 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 20887075) has the molecular formula C28H26FN5O2S and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 20887075
• Molecular Formula: C28H26FN5O2S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• SMILES: COc1ccc2nc(NC(=O)C3CCN(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)sc2c1
• InChI: InChI=1S/C28H26FN5O2S/c1-36-21-9-10-23-25(16-21)37-27(30-23)32-26(35)19-11-13-33(14-12-19)28-31-22-7-2-3-8-24(22)34(28)17-18-5-4-6-20(29)15-18/h2-10,15-16,19H,11-14,17H2,1H3,(H,30,32,35)
• InChIKey: VLSHJXLYQLJGTJ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 20887075) is 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is COc1ccc2nc(NC(=O)C3CCN(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)sc2c1.

What is the InChIKey of 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The InChIKey is VLSHJXLYQLJGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2S/c1-36-21-9-10-23-25(16-21)37-27(30-23)32-26(35)19-11-13-33(14-12-19)28-31-22-7-2-3-8-24(22)34(28)17-18-5-4-6-20(29)15-18/h2-10,15-16,19H,11-14,17H2,1H3,(H,30,32,35).

What are the key properties of 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20887075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).