N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

C27H27FN4O3S2 — CID 16862544

About N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 16862544) has the molecular formula C27H27FN4O3S2 and a molecular weight of 538.67 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 16862544
• Molecular Formula: C27H27FN4O3S2
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.15
• IUPAC Name: N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• SMILES: CCc1cccc2sc(N(Cc3ccccn3)C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)nc12
• InChI: InChI=1S/C27H27FN4O3S2/c1-2-19-7-5-10-24-25(19)30-27(36-24)32(18-22-9-3-4-15-29-22)26(33)20-8-6-16-31(17-20)37(34,35)23-13-11-21(28)12-14-23/h3-5,7,9-15,20H,2,6,8,16-18H2,1H3
• InChIKey: BLNZSTTZWDCVNN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?

The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (CID 16862544) is N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?

The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is CCc1cccc2sc(N(Cc3ccccn3)C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)nc12.

What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?

The InChIKey is BLNZSTTZWDCVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S2/c1-2-19-7-5-10-24-25(19)30-27(36-24)32(18-22-9-3-4-15-29-22)26(33)20-8-6-16-31(17-20)37(34,35)23-13-11-21(28)12-14-23/h3-5,7,9-15,20H,2,6,8,16-18H2,1H3.

What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?

N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 16862544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).