2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid

C20H23ClN2O4 — CID 120546374

IUPAC2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)CCCCC1C(=O)O
InChIInChI=1S/C20H23ClN2O4/c1-20(11-3-2-4-15(20)19(25)26)23-17(24)9-10-18-22-12-16(27-18)13-5-7-14(21)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyOTZNPGRWXMRXAQ-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.08
Rot. Bonds6

About 2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid

2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120546374) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120546374
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)CCCCC1C(=O)O
InChIInChI=1S/C20H23ClN2O4/c1-20(11-3-2-4-15(20)19(25)26)23-17(24)9-10-18-22-12-16(27-18)13-5-7-14(21)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyOTZNPGRWXMRXAQ-UHFFFAOYSA-N
XLogP4.08
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]oxan-4-yl]acetic acid
CID 119215346
cis-(1S,3R)-3-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120675943
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(cyclohexylamino)-3-oxopropyl]propanamide
CID 55951696
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride
CID 119620079
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(4-methylphenyl)propanamide
CID 16590390
N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
CID 119610483
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-methoxypropanamide
CID 33103614
N-(2-methylcyclohexyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 24640348
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 55572146
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]propanamide
CID 87043583
N-[(4-chlorophenyl)methyl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784775
trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108809128

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid (CID 120546374) is 2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid is CC1(NC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)CCCCC1C(=O)O.
What is the InChIKey of 2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is OTZNPGRWXMRXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-20(11-3-2-4-15(20)19(25)26)23-17(24)9-10-18-22-12-16(27-18)13-5-7-14(21)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 390.87 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).