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

C26H24F2N4O3S2 — CID 43966461

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966461) 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-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966461
• 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-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CC1CCCN(S(=O)(=O)c2ccc(C(=O)N(Cc3cccnc3)c3nc4c(F)cc(F)cc4s3)cc2)C1
• InChI: InChI=1S/C26H24F2N4O3S2/c1-17-4-3-11-31(15-17)37(34,35)21-8-6-19(7-9-21)25(33)32(16-18-5-2-10-29-14-18)26-30-24-22(28)12-20(27)13-23(24)36-26/h2,5-10,12-14,17H,3-4,11,15-16H2,1H3
• InChIKey: XQRYRGPVNBOEPQ-UHFFFAOYSA-N
• XLogP: 5.24
• 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	5.24
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-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (CID 43966461) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3-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-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is CC1CCCN(S(=O)(=O)c2ccc(C(=O)N(Cc3cccnc3)c3nc4c(F)cc(F)cc4s3)cc2)C1.

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

The InChIKey is XQRYRGPVNBOEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O3S2/c1-17-4-3-11-31(15-17)37(34,35)21-8-6-19(7-9-21)25(33)32(16-18-5-2-10-29-14-18)26-30-24-22(28)12-20(27)13-23(24)36-26/h2,5-10,12-14,17H,3-4,11,15-16H2,1H3.

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 542.63 g/mol, XLogP of 5.24, 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-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).