N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide

C23H21N3OS2 — CID 40697594

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 40697594) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 40697594
• Molecular Formula: C23H21N3OS2
• Molecular Weight: 419.58 g/mol
• Exact Mass: 419.11
• IUPAC Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CSc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)cc(C)cc3s2)c1
• InChI: InChI=1S/C23H21N3OS2/c1-15-11-16(2)21-20(12-15)29-23(25-21)26(14-18-8-4-5-10-24-18)22(27)17-7-6-9-19(13-17)28-3/h4-13H,14H2,1-3H3
• InChIKey: AGUFNDUFCNVERV-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.58
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (CID 40697594) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is CSc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)cc(C)cc3s2)c1.

What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is AGUFNDUFCNVERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-15-11-16(2)21-20(12-15)29-23(25-21)26(14-18-8-4-5-10-24-18)22(27)17-7-6-9-19(13-17)28-3/h4-13H,14H2,1-3H3.

What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 419.58 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 40697594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).