3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

C18H21N5O4 — CID 163313532

IUPAC3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCCC(Nc1noc(-c2ccc(OC)cc2)c1C(=O)O)c1ncnn1CC
InChIInChI=1S/C18H21N5O4/c1-4-13(17-19-10-20-23(17)5-2)21-16-14(18(24)25)15(27-22-16)11-6-8-12(26-3)9-7-11/h6-10,13H,4-5H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyGDJGKYZDEPRSBP-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.22
Rot. Bonds8

About 3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 163313532) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID163313532
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCCC(Nc1noc(-c2ccc(OC)cc2)c1C(=O)O)c1ncnn1CC
InChIInChI=1S/C18H21N5O4/c1-4-13(17-19-10-20-23(17)5-2)21-16-14(18(24)25)15(27-22-16)11-6-8-12(26-3)9-7-11/h6-10,13H,4-5H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyGDJGKYZDEPRSBP-UHFFFAOYSA-N
XLogP3.22
TPSA115.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid with MolForge

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Related Compounds

3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135116460
3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135117861
5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid
CID 163316333
5-(4-chlorophenyl)-3-(2-methoxybutylamino)-1,2-oxazole-4-carboxylic acid
CID 163308093
5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 163312548
acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid
CID 154916482
5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 162630892
methyl 5-(4-methoxyphenyl)-3-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)-1,2-oxazole-4-carboxylate
CID 165424721
3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135113101
5-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutan-2-ylamino)-1,2-oxazole-4-carboxylic acid
CID 163305096
5-(4-methoxyphenyl)-3-[2-(oxolan-3-yl)ethylamino]-1,2-oxazole-4-carboxylic acid
CID 163315225

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (CID 163313532) is 3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is CCC(Nc1noc(-c2ccc(OC)cc2)c1C(=O)O)c1ncnn1CC.
What is the InChIKey of 3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is GDJGKYZDEPRSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-4-13(17-19-10-20-23(17)5-2)21-16-14(18(24)25)15(27-22-16)11-6-8-12(26-3)9-7-11/h6-10,13H,4-5H2,1-3H3,(H,21,22)(H,24,25).
What are the key properties of 3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 371.40 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163313532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).