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

C26H27N3O3S2 — CID 41087324

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

N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 41087324) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 41087324
• Molecular Formula: C26H27N3O3S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.15
• IUPAC Name: N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• SMILES: CCc1cccc2sc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)c3ccc(C)cc3)nc12
• InChI: InChI=1S/C26H27N3O3S2/c1-3-20-8-6-10-23-25(20)28-26(33-23)29(18-21-9-4-5-16-27-21)24(30)11-7-17-34(31,32)22-14-12-19(2)13-15-22/h4-6,8-10,12-16H,3,7,11,17-18H2,1-2H3
• InChIKey: UGCVAVGTAVKPNC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide?

The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (CID 41087324) is N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

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

The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is CCc1cccc2sc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)c3ccc(C)cc3)nc12.

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

The InChIKey is UGCVAVGTAVKPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-3-20-8-6-10-23-25(20)28-26(33-23)29(18-21-9-4-5-16-27-21)24(30)11-7-17-34(31,32)22-14-12-19(2)13-15-22/h4-6,8-10,12-16H,3,7,11,17-18H2,1-2H3.

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

N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 493.65 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 41087324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).