3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid

C13H14ClN3O3 — CID 163314238

IUPAC3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid
SMILESNCCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C13H14ClN3O3/c14-9-4-2-8(3-5-9)11-10(13(18)19)12(17-20-11)16-7-1-6-15/h2-5H,1,6-7,15H2,(H,16,17)(H,18,19)
InChIKeyNELQFTMXKAUFDN-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.45
Rot. Bonds6

About 3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid

3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 163314238) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID163314238
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid
SMILESNCCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C13H14ClN3O3/c14-9-4-2-8(3-5-9)11-10(13(18)19)12(17-20-11)16-7-1-6-15/h2-5H,1,6-7,15H2,(H,16,17)(H,18,19)
InChIKeyNELQFTMXKAUFDN-UHFFFAOYSA-N
XLogP2.45
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid
CID 163310431
5-(4-chlorophenyl)-3-(2-methoxybutylamino)-1,2-oxazole-4-carboxylic acid
CID 163308093
5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 135096426
5-(4-chlorophenyl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 163315392
[4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone
CID 135101386
5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid
CID 135109736
5-(4-chlorophenyl)-N-(cyclobutylmethyl)-3-(2-methoxyethylamino)-1,2-oxazole-4-carboxamide
CID 135104886
5-phenyl-3-(2-piperazin-1-ylethylamino)-1,2-oxazole-4-carboxylic acid
CID 163317260
5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid
CID 135109070
5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid
CID 163316333
5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid
CID 163317800
5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
CID 135114962

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid (CID 163314238) is 3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid is NCCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is NELQFTMXKAUFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c14-9-4-2-8(3-5-9)11-10(13(18)19)12(17-20-11)16-7-1-6-15/h2-5H,1,6-7,15H2,(H,16,17)(H,18,19).
What are the key properties of 3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid?
3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 295.73 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163314238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).