N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide

C24H23N3O2S2 — CID 16813049

About N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide

N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 16813049) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 16813049
• Molecular Formula: C24H23N3O2S2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.12
• IUPAC Name: N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
• SMILES: COc1ccc2sc(N(Cc3ccccn3)C(=O)CCSc3ccc(C)cc3)nc2c1
• InChI: InChI=1S/C24H23N3O2S2/c1-17-6-9-20(10-7-17)30-14-12-23(28)27(16-18-5-3-4-13-25-18)24-26-21-15-19(29-2)8-11-22(21)31-24/h3-11,13,15H,12,14,16H2,1-2H3
• InChIKey: SGFVZNBGBJULAN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide (CID 16813049) is N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide is COc1ccc2sc(N(Cc3ccccn3)C(=O)CCSc3ccc(C)cc3)nc2c1.

What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is SGFVZNBGBJULAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-17-6-9-20(10-7-17)30-14-12-23(28)27(16-18-5-3-4-13-25-18)24-26-21-15-19(29-2)8-11-22(21)31-24/h3-11,13,15H,12,14,16H2,1-2H3.

What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?

N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 449.60 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 16813049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).