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

C25H25N3O3S2 — CID 16831333

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

N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 16831333) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 16831333
• Molecular Formula: C25H25N3O3S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.13
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• SMILES: Cc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccn2)c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C25H25N3O3S2/c1-18-8-11-21(12-9-18)33(30,31)15-5-7-24(29)28(17-20-6-3-4-14-26-20)25-27-22-13-10-19(2)16-23(22)32-25/h3-4,6,8-14,16H,5,7,15,17H2,1-2H3
• InChIKey: FVAWSLNISWGDKH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	5.10
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-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (CID 16831333) is N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

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

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is Cc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccn2)c2nc3ccc(C)cc3s2)cc1.

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

The InChIKey is FVAWSLNISWGDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-18-8-11-21(12-9-18)33(30,31)15-5-7-24(29)28(17-20-6-3-4-14-26-20)25-27-22-13-10-19(2)16-23(22)32-25/h3-4,6,8-14,16H,5,7,15,17H2,1-2H3.

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

N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 479.63 g/mol, XLogP of 5.10, 8 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-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 16831333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).