N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

C26H30FN3O4S2 — CID 16862712

About N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 16862712) has the molecular formula C26H30FN3O4S2 and a molecular weight of 531.68 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 16862712
• Molecular Formula: C26H30FN3O4S2
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.17
• IUPAC Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• SMILES: CCc1ccc2nc(N(CC3CCCO3)C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2c1
• InChI: InChI=1S/C26H30FN3O4S2/c1-2-18-7-12-23-24(15-18)35-26(28-23)30(17-21-6-4-14-34-21)25(31)19-5-3-13-29(16-19)36(32,33)22-10-8-20(27)9-11-22/h7-12,15,19,21H,2-6,13-14,16-17H2,1H3
• InChIKey: CFJZDNQRTWTRDJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide (CID 16862712) is N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide.

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

The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide is CCc1ccc2nc(N(CC3CCCO3)C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2c1.

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

The InChIKey is CFJZDNQRTWTRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S2/c1-2-18-7-12-23-24(15-18)35-26(28-23)30(17-21-6-4-14-34-21)25(31)19-5-3-13-29(16-19)36(32,33)22-10-8-20(27)9-11-22/h7-12,15,19,21H,2-6,13-14,16-17H2,1H3.

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

N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 16862712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).