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

C27H28N4O3S2 — CID 43965813

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

N-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43965813) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43965813
• Molecular Formula: C27H28N4O3S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.16
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)sc2c1
• InChI: InChI=1S/C27H28N4O3S2/c1-19-8-13-24-25(16-19)35-27(29-24)30(18-21-7-5-14-28-17-21)26(32)22-9-11-23(12-10-22)36(33,34)31-15-4-3-6-20(31)2/h5,7-14,16-17,20H,3-4,6,15,18H2,1-2H3
• InChIKey: KJDHNHOTOPDNJY-UHFFFAOYSA-N
• XLogP: 5.41
• 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	520.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (CID 43965813) is N-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)sc2c1.

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

The InChIKey is KJDHNHOTOPDNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-19-8-13-24-25(16-19)35-27(29-24)30(18-21-7-5-14-28-17-21)26(32)22-9-11-23(12-10-22)36(33,34)31-15-4-3-6-20(31)2/h5,7-14,16-17,20H,3-4,6,15,18H2,1-2H3.

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

N-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 520.68 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43965813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).