5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid

C20H19ClN2O5S — CID 163316333

IUPAC5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid
SMILESCCC(Nc1noc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H19ClN2O5S/c1-3-16(12-6-10-15(11-7-12)29(2,26)27)22-19-17(20(24)25)18(28-23-19)13-4-8-14(21)9-5-13/h4-11,16H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyJHICEUUERNXBIW-UHFFFAOYSA-N
MW434.90 g/mol
LogP4.66
Rot. Bonds7

About 5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid

5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid (PubChem CID 163316333) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid
PubChem CID163316333
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Name5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid
SMILESCCC(Nc1noc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H19ClN2O5S/c1-3-16(12-6-10-15(11-7-12)29(2,26)27)22-19-17(20(24)25)18(28-23-19)13-4-8-14(21)9-5-13/h4-11,16H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyJHICEUUERNXBIW-UHFFFAOYSA-N
XLogP4.66
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-3-(2-methoxybutylamino)-1,2-oxazole-4-carboxylic acid
CID 163308093
5-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutan-2-ylamino)-1,2-oxazole-4-carboxylic acid
CID 163305096
3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 163314238
3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 163313532
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylsulfonylphenyl)propyl]piperidine-4-carboxamide
CID 43928184
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]acetamide
CID 100526151
4-chloro-N-[1-(4-chlorophenyl)propyl]benzenesulfonamide
CID 17191083
2-methyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide
CID 133265262
5-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-1,3,4-oxadiazol-2-amine
CID 97206992
5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid
CID 163317800
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135116460
N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine
CID 43489004

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid (CID 163316333) is 5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid is CCC(Nc1noc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is JHICEUUERNXBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-3-16(12-6-10-15(11-7-12)29(2,26)27)22-19-17(20(24)25)18(28-23-19)13-4-8-14(21)9-5-13/h4-11,16H,3H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid?
5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 434.90 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[1-(4-methylsulfonylphenyl)propylamino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163316333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).