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

C20H20N6O4 — CID 57378198

IUPACN-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(-c2ocnc2C(=O)Nc2cnn(Cc3nc(C(C)(C)O)co3)n2)c1
InChIInChI=1S/C20H20N6O4/c1-12-5-4-6-13(7-12)18-17(21-11-30-18)19(27)24-15-8-22-26(25-15)9-16-23-14(10-29-16)20(2,3)28/h4-8,10-11,28H,9H2,1-3H3,(H,24,25,27)
InChIKeyVVMAPOUODMPFQU-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.76
Rot. Bonds6

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

N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 57378198) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
PubChem CID57378198
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC NameN-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(-c2ocnc2C(=O)Nc2cnn(Cc3nc(C(C)(C)O)co3)n2)c1
InChIInChI=1S/C20H20N6O4/c1-12-5-4-6-13(7-12)18-17(21-11-30-18)19(27)24-15-8-22-26(25-15)9-16-23-14(10-29-16)20(2,3)28/h4-8,10-11,28H,9H2,1-3H3,(H,24,25,27)
InChIKeyVVMAPOUODMPFQU-UHFFFAOYSA-N
XLogP2.76
TPSA132.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide (CID 57378198) is N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide is Cc1cccc(-c2ocnc2C(=O)Nc2cnn(Cc3nc(C(C)(C)O)co3)n2)c1.
What is the InChIKey of N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is VVMAPOUODMPFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-12-5-4-6-13(7-12)18-17(21-11-30-18)19(27)24-15-8-22-26(25-15)9-16-23-14(10-29-16)20(2,3)28/h4-8,10-11,28H,9H2,1-3H3,(H,24,25,27).
What are the key properties of N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 57378198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).