N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

C19H21N5O3S — CID 18163575

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (PubChem CID 18163575) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
• PubChem CID: 18163575
• Molecular Formula: C19H21N5O3S
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.14
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
• SMILES: CSc1nc2nc(C)c(CC(=O)NCCc3ccc4c(c3)OCO4)c(C)n2n1
• InChI: InChI=1S/C19H21N5O3S/c1-11-14(12(2)24-18(21-11)22-19(23-24)28-3)9-17(25)20-7-6-13-4-5-15-16(8-13)27-10-26-15/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,25)
• InChIKey: QZQXAGQHNPDERS-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (CID 18163575) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

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

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is CSc1nc2nc(C)c(CC(=O)NCCc3ccc4c(c3)OCO4)c(C)n2n1.

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

The InChIKey is QZQXAGQHNPDERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-11-14(12(2)24-18(21-11)22-19(23-24)28-3)9-17(25)20-7-6-13-4-5-15-16(8-13)27-10-26-15/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,25).

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide has a molecular weight of 399.48 g/mol, XLogP of 2.09, 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-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 18163575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).