N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

C18H17N7O2S — CID 7118780

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCc1ccc(Cn2nnc3c(SCC(=O)Nc4cc(C)on4)ncnc32)cc1
InChIInChI=1S/C18H17N7O2S/c1-11-3-5-13(6-4-11)8-25-17-16(22-24-25)18(20-10-19-17)28-9-15(26)21-14-7-12(2)27-23-14/h3-7,10H,8-9H2,1-2H3,(H,21,23,26)
InChIKeyMSSHPIPVOFIGLP-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.61
Rot. Bonds6

About N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 7118780) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID7118780
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCc1ccc(Cn2nnc3c(SCC(=O)Nc4cc(C)on4)ncnc32)cc1
InChIInChI=1S/C18H17N7O2S/c1-11-3-5-13(6-4-11)8-25-17-16(22-24-25)18(20-10-19-17)28-9-15(26)21-14-7-12(2)27-23-14/h3-7,10H,8-9H2,1-2H3,(H,21,23,26)
InChIKeyMSSHPIPVOFIGLP-UHFFFAOYSA-N
XLogP2.61
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 7118780) is N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is Cc1ccc(Cn2nnc3c(SCC(=O)Nc4cc(C)on4)ncnc32)cc1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is MSSHPIPVOFIGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S/c1-11-3-5-13(6-4-11)8-25-17-16(22-24-25)18(20-10-19-17)28-9-15(26)21-14-7-12(2)27-23-14/h3-7,10H,8-9H2,1-2H3,(H,21,23,26).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 395.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 7118780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).