4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C27H28N4O3S2 — CID 16831086

About 4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 16831086) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 16831086
• Molecular Formula: C27H28N4O3S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.16
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12
• InChI: InChI=1S/C27H28N4O3S2/c1-20-9-8-11-24-25(20)29-27(35-24)31(19-22-10-4-5-16-28-22)26(32)21-12-14-23(15-13-21)36(33,34)30-17-6-2-3-7-18-30/h4-5,8-16H,2-3,6-7,17-19H2,1H3
• InChIKey: FVOLIBVPPPWGGL-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 4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 16831086) is 4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12.

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

The InChIKey is FVOLIBVPPPWGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-20-9-8-11-24-25(20)29-27(35-24)31(19-22-10-4-5-16-28-22)26(32)21-12-14-23(15-13-21)36(33,34)30-17-6-2-3-7-18-30/h4-5,8-16H,2-3,6-7,17-19H2,1H3.

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

4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-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 4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 16831086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).