N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C22H21FN4O2S2 — CID 90609600

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 90609600) has the molecular formula C22H21FN4O2S2 and a molecular weight of 456.57 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 90609600
• Molecular Formula: C22H21FN4O2S2
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.11
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• SMILES: CCOc1ccc2nc(NC(=O)C3CCN(c4nc5c(F)cccc5s4)CC3)sc2c1
• InChI: InChI=1S/C22H21FN4O2S2/c1-2-29-14-6-7-16-18(12-14)30-21(24-16)26-20(28)13-8-10-27(11-9-13)22-25-19-15(23)4-3-5-17(19)31-22/h3-7,12-13H,2,8-11H2,1H3,(H,24,26,28)
• InChIKey: DZFQVWCVUPPVJY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 90609600) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is CCOc1ccc2nc(NC(=O)C3CCN(c4nc5c(F)cccc5s4)CC3)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The InChIKey is DZFQVWCVUPPVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S2/c1-2-29-14-6-7-16-18(12-14)30-21(24-16)26-20(28)13-8-10-27(11-9-13)22-25-19-15(23)4-3-5-17(19)31-22/h3-7,12-13H,2,8-11H2,1H3,(H,24,26,28).

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 90609600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).