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

C26H27N3O4S2 — CID 41318880

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

N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41318880) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 41318880
• Molecular Formula: C26H27N3O4S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.14
• IUPAC Name: N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
• SMILES: CCOc1cccc2sc(N(Cc3cccnc3)C(=O)CCCS(=O)(=O)c3ccc(C)cc3)nc12
• InChI: InChI=1S/C26H27N3O4S2/c1-3-33-22-8-4-9-23-25(22)28-26(34-23)29(18-20-7-5-15-27-17-20)24(30)10-6-16-35(31,32)21-13-11-19(2)12-14-21/h4-5,7-9,11-15,17H,3,6,10,16,18H2,1-2H3
• InChIKey: IHEBISKWYOVKFR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 89.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide (CID 41318880) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide.

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

The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide is CCOc1cccc2sc(N(Cc3cccnc3)C(=O)CCCS(=O)(=O)c3ccc(C)cc3)nc12.

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

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

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

N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 509.65 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41318880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).