N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C24H22N6OS2 — CID 16562121

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 16562121) has the molecular formula C24H22N6OS2 and a molecular weight of 474.62 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
• PubChem CID: 16562121
• Molecular Formula: C24H22N6OS2
• Molecular Weight: 474.62 g/mol
• Exact Mass: 474.13
• IUPAC Name: N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
• SMILES: CSc1nc2nc(C)c(CCC(=O)Nc3ccccc3-c3nc4ccccc4s3)c(C)n2n1
• InChI: InChI=1S/C24H22N6OS2/c1-14-16(15(2)30-23(25-14)28-24(29-30)32-3)12-13-21(31)26-18-9-5-4-8-17(18)22-27-19-10-6-7-11-20(19)33-22/h4-11H,12-13H2,1-3H3,(H,26,31)
• InChIKey: PKUYGUAXBCTOGQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 16562121) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is CSc1nc2nc(C)c(CCC(=O)Nc3ccccc3-c3nc4ccccc4s3)c(C)n2n1.

What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

The InChIKey is PKUYGUAXBCTOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS2/c1-14-16(15(2)30-23(25-14)28-24(29-30)32-3)12-13-21(31)26-18-9-5-4-8-17(18)22-27-19-10-6-7-11-20(19)33-22/h4-11H,12-13H2,1-3H3,(H,26,31).

What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 474.62 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 16562121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).