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

C25H25N3O5S2 — CID 41318951

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

N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41318951) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 41318951
• Molecular Formula: C25H25N3O5S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.12
• IUPAC Name: N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
• SMILES: COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2cccnc2)c2nc3cc(OC)ccc3s2)cc1
• InChI: InChI=1S/C25H25N3O5S2/c1-32-19-7-10-21(11-8-19)35(30,31)14-4-6-24(29)28(17-18-5-3-13-26-16-18)25-27-22-15-20(33-2)9-12-23(22)34-25/h3,5,7-13,15-16H,4,6,14,17H2,1-2H3
• InChIKey: NGSPUOMSULPGLF-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 98.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide (CID 41318951) is N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide.

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

The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide is COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2cccnc2)c2nc3cc(OC)ccc3s2)cc1.

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

The InChIKey is NGSPUOMSULPGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-32-19-7-10-21(11-8-19)35(30,31)14-4-6-24(29)28(17-18-5-3-13-26-16-18)25-27-22-15-20(33-2)9-12-23(22)34-25/h3,5,7-13,15-16H,4,6,14,17H2,1-2H3.

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

N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 511.63 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41318951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).