N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide

C25H25N3OS2 — CID 41117768

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 41117768) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 41117768
• Molecular Formula: C25H25N3OS2
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.14
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
• SMILES: Cc1ccc(SCCC(=O)N(Cc2cccnc2)c2nc3cc(C)cc(C)c3s2)cc1
• InChI: InChI=1S/C25H25N3OS2/c1-17-6-8-21(9-7-17)30-12-10-23(29)28(16-20-5-4-11-26-15-20)25-27-22-14-18(2)13-19(3)24(22)31-25/h4-9,11,13-15H,10,12,16H2,1-3H3
• InChIKey: DHQMPAQNVOKABY-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide (CID 41117768) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide is Cc1ccc(SCCC(=O)N(Cc2cccnc2)c2nc3cc(C)cc(C)c3s2)cc1.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?

The InChIKey is DHQMPAQNVOKABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-17-6-8-21(9-7-17)30-12-10-23(29)28(16-20-5-4-11-26-15-20)25-27-22-14-18(2)13-19(3)24(22)31-25/h4-9,11,13-15H,10,12,16H2,1-3H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 447.63 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 41117768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).