2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide

C18H22N6O2S — CID 46988769

IUPAC2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide
SMILESCc1cc(=O)n2[nH]c(SCC(=O)N(Cc3ncccc3C)C(C)C)nc2n1
InChIInChI=1S/C18H22N6O2S/c1-11(2)23(9-14-12(3)6-5-7-19-14)16(26)10-27-18-21-17-20-13(4)8-15(25)24(17)22-18/h5-8,11H,9-10H2,1-4H3,(H,20,21,22)
InChIKeyDKISISZTTYUSRS-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.96
Rot. Bonds6

About 2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide

2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide (PubChem CID 46988769) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide
PubChem CID46988769
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide
SMILESCc1cc(=O)n2[nH]c(SCC(=O)N(Cc3ncccc3C)C(C)C)nc2n1
InChIInChI=1S/C18H22N6O2S/c1-11(2)23(9-14-12(3)6-5-7-19-14)16(26)10-27-18-21-17-20-13(4)8-15(25)24(17)22-18/h5-8,11H,9-10H2,1-4H3,(H,20,21,22)
InChIKeyDKISISZTTYUSRS-UHFFFAOYSA-N
XLogP1.96
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide (CID 46988769) is 2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide is Cc1cc(=O)n2[nH]c(SCC(=O)N(Cc3ncccc3C)C(C)C)nc2n1.
What is the InChIKey of 2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide?
The InChIKey is DKISISZTTYUSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-11(2)23(9-14-12(3)6-5-7-19-14)16(26)10-27-18-21-17-20-13(4)8-15(25)24(17)22-18/h5-8,11H,9-10H2,1-4H3,(H,20,21,22).
What are the key properties of 2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide?
2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide has a molecular weight of 386.48 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(3-methyl-2-pyridinyl)methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 46988769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).