N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide

C26H27N3O4S2 — CID 41087467

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 41087467) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 41087467
• Molecular Formula: C26H27N3O4S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.14
• IUPAC Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• SMILES: COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccn2)c2nc3cc(C)c(C)cc3s2)cc1
• InChI: InChI=1S/C26H27N3O4S2/c1-18-15-23-24(16-19(18)2)34-26(28-23)29(17-20-7-4-5-13-27-20)25(30)8-6-14-35(31,32)22-11-9-21(33-3)10-12-22/h4-5,7,9-13,15-16H,6,8,14,17H2,1-3H3
• InChIKey: PJKWXZDNVNZMPE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 89.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide?

The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (CID 41087467) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide?

The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccn2)c2nc3cc(C)c(C)cc3s2)cc1.

What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide?

The InChIKey is PJKWXZDNVNZMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-18-15-23-24(16-19(18)2)34-26(28-23)29(17-20-7-4-5-13-27-20)25(30)8-6-14-35(31,32)22-11-9-21(33-3)10-12-22/h4-5,7,9-13,15-16H,6,8,14,17H2,1-3H3.

What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide?

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 509.65 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 41087467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).