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

C26H25BrN4O3S2 — CID 43988025

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

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988025) has the molecular formula C26H25BrN4O3S2 and a molecular weight of 585.55 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43988025
• Molecular Formula: C26H25BrN4O3S2
• Molecular Weight: 585.55 g/mol
• Exact Mass: 584.06
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CC1CCCN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccccn3)c3nc4ccc(Br)cc4s3)cc2)C1
• InChI: InChI=1S/C26H25BrN4O3S2/c1-18-5-4-14-30(16-18)36(33,34)22-10-7-19(8-11-22)25(32)31(17-21-6-2-3-13-28-21)26-29-23-12-9-20(27)15-24(23)35-26/h2-3,6-13,15,18H,4-5,14,16-17H2,1H3
• InChIKey: KBKAQUFBXNYEHT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.55
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide (CID 43988025) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide is CC1CCCN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccccn3)c3nc4ccc(Br)cc4s3)cc2)C1.

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

The InChIKey is KBKAQUFBXNYEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O3S2/c1-18-5-4-14-30(16-18)36(33,34)22-10-7-19(8-11-22)25(32)31(17-21-6-2-3-13-28-21)26-29-23-12-9-20(27)15-24(23)35-26/h2-3,6-13,15,18H,4-5,14,16-17H2,1H3.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 585.55 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).