3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide

C19H20N6O4 — CID 174689692

IUPAC3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide
SMILESCOCc1coc(Cn2ncc(N3COC(c4ccc(C)cc4)=C3C(N)=O)n2)n1
InChIInChI=1S/C19H20N6O4/c1-12-3-5-13(6-4-12)18-17(19(20)26)24(11-29-18)15-7-21-25(23-15)8-16-22-14(9-27-2)10-28-16/h3-7,10H,8-9,11H2,1-2H3,(H2,20,26)
InChIKeyGBQRGSOMSSKQRQ-UHFFFAOYSA-N
MW396.41 g/mol
LogP1.42
Rot. Bonds7

About 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide

3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide (PubChem CID 174689692) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide
PubChem CID174689692
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Name3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide
SMILESCOCc1coc(Cn2ncc(N3COC(c4ccc(C)cc4)=C3C(N)=O)n2)n1
InChIInChI=1S/C19H20N6O4/c1-12-3-5-13(6-4-12)18-17(19(20)26)24(11-29-18)15-7-21-25(23-15)8-16-22-14(9-27-2)10-28-16/h3-7,10H,8-9,11H2,1-2H3,(H2,20,26)
InChIKeyGBQRGSOMSSKQRQ-UHFFFAOYSA-N
XLogP1.42
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide?
The IUPAC name of 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide (CID 174689692) is 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide?
The canonical SMILES for 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide is COCc1coc(Cn2ncc(N3COC(c4ccc(C)cc4)=C3C(N)=O)n2)n1.
What is the InChIKey of 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide?
The InChIKey is GBQRGSOMSSKQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-12-3-5-13(6-4-12)18-17(19(20)26)24(11-29-18)15-7-21-25(23-15)8-16-22-14(9-27-2)10-28-16/h3-7,10H,8-9,11H2,1-2H3,(H2,20,26).
What are the key properties of 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide?
3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide has a molecular weight of 396.41 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(4-methylphenyl)-2H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 174689692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).