N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C27H26FN3O3S2 — CID 16862578

About N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 16862578) has the molecular formula C27H26FN3O3S2 and a molecular weight of 523.66 g/mol. Its IUPAC name is N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• PubChem CID: 16862578
• Molecular Formula: C27H26FN3O3S2
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.14
• IUPAC Name: N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• SMILES: Cc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2c1
• InChI: InChI=1S/C27H26FN3O3S2/c1-19-9-14-24-25(16-19)35-27(29-24)31(17-20-6-3-2-4-7-20)26(32)21-8-5-15-30(18-21)36(33,34)23-12-10-22(28)11-13-23/h2-4,6-7,9-14,16,21H,5,8,15,17-18H2,1H3
• InChIKey: ANGHCCVBKMHXEC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The IUPAC name of N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 16862578) is N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The canonical SMILES for N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is Cc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2c1.

What is the InChIKey of N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The InChIKey is ANGHCCVBKMHXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S2/c1-19-9-14-24-25(16-19)35-27(29-24)31(17-20-6-3-2-4-7-20)26(32)21-8-5-15-30(18-21)36(33,34)23-12-10-22(28)11-13-23/h2-4,6-7,9-14,16,21H,5,8,15,17-18H2,1H3.

What are the key properties of N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 16862578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).