[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate

C17H17N5O4 — CID 18100862

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-n2cncn2)cc1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C17H17N5O4/c1-3-14(16(23)20-15-8-11(2)26-21-15)25-17(24)12-4-6-13(7-5-12)22-10-18-9-19-22/h4-10,14H,3H2,1-2H3,(H,20,21,23)
InChIKeyLZJGFMAWWDTRPV-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.14
Rot. Bonds6

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 18100862) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID18100862
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-n2cncn2)cc1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C17H17N5O4/c1-3-14(16(23)20-15-8-11(2)26-21-15)25-17(24)12-4-6-13(7-5-12)22-10-18-9-19-22/h4-10,14H,3H2,1-2H3,(H,20,21,23)
InChIKeyLZJGFMAWWDTRPV-UHFFFAOYSA-N
XLogP2.14
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-hydroxybenzoate
CID 41037165
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 42922351
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 5-bromopyridine-3-carboxylate
CID 17397365
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 46644356
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(phenoxymethyl)benzoate
CID 24527017
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate
CID 46644211
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 18100976
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23745074
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2,5-dimethylbenzoate
CID 41037166
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 46645652
[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 25049000
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101209

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate (CID 18100862) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate is CCC(OC(=O)c1ccc(-n2cncn2)cc1)C(=O)Nc1cc(C)on1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is LZJGFMAWWDTRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-3-14(16(23)20-15-8-11(2)26-21-15)25-17(24)12-4-6-13(7-5-12)22-10-18-9-19-22/h4-10,14H,3H2,1-2H3,(H,20,21,23).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 355.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 18100862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).