N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide

C26H24F2N4O3S2 — CID 43966462

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966462) has the molecular formula C26H24F2N4O3S2 and a molecular weight of 542.63 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966462
• Molecular Formula: C26H24F2N4O3S2
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.13
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)cc1
• InChI: InChI=1S/C26H24F2N4O3S2/c1-17-5-2-3-12-32(17)37(34,35)21-9-7-19(8-10-21)25(33)31(16-18-6-4-11-29-15-18)26-30-24-22(28)13-20(27)14-23(24)36-26/h4,6-11,13-15,17H,2-3,5,12,16H2,1H3
• InChIKey: KYEXYOSZVAZRPL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (CID 43966462) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)cc1.

What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is KYEXYOSZVAZRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O3S2/c1-17-5-2-3-12-32(17)37(34,35)21-9-7-19(8-10-21)25(33)31(16-18-6-4-11-29-15-18)26-30-24-22(28)13-20(27)14-23(24)36-26/h4,6-11,13-15,17H,2-3,5,12,16H2,1H3.

What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 542.63 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).