4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid

C23H22ClN3O4 — CID 66609987

IUPAC4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2cnc(C3CCC(C(=O)O)CC3)o2)cc1)Nc1ccccc1Cl
InChIInChI=1S/C23H22ClN3O4/c24-18-3-1-2-4-19(18)27-23(30)26-17-11-9-14(10-12-17)20-13-25-21(31-20)15-5-7-16(8-6-15)22(28)29/h1-4,9-13,15-16H,5-8H2,(H,28,29)(H2,26,27,30)
InChIKeyBLARZQXJQGRMEJ-UHFFFAOYSA-N
MW439.90 g/mol
LogP6.00
Rot. Bonds5

About 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid

4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 66609987) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID66609987
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2cnc(C3CCC(C(=O)O)CC3)o2)cc1)Nc1ccccc1Cl
InChIInChI=1S/C23H22ClN3O4/c24-18-3-1-2-4-19(18)27-23(30)26-17-11-9-14(10-12-17)20-13-25-21(31-20)15-5-7-16(8-6-15)22(28)29/h1-4,9-13,15-16H,5-8H2,(H,28,29)(H2,26,27,30)
InChIKeyBLARZQXJQGRMEJ-UHFFFAOYSA-N
XLogP6.00
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[5-[4-(phenylcarbamoylamino)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
CID 66610211
4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
CID 66610105
4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
CID 141330817
methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate
CID 66610382
N-(2-chlorophenyl)-4-(2-cyclopropyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 20959107
2-amino-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-2-methylpropanamide
CID 119292951
N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]pyridine-3-carboxamide
CID 33196301
2-[4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]acetic acid
CID 66610758
trans-(1R,2R)-2-[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 24864912
2-[3-[[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]acetic acid
CID 166155490
1-(2-chlorophenyl)-3-[4-(4-hydroxypiperidin-1-yl)phenyl]urea
CID 47070264
4-(aminomethyl)-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]oxane-4-carboxamide
CID 120925225

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid (CID 66609987) is 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(-c2cnc(C3CCC(C(=O)O)CC3)o2)cc1)Nc1ccccc1Cl.
What is the InChIKey of 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is BLARZQXJQGRMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c24-18-3-1-2-4-19(18)27-23(30)26-17-11-9-14(10-12-17)20-13-25-21(31-20)15-5-7-16(8-6-15)22(28)29/h1-4,9-13,15-16H,5-8H2,(H,28,29)(H2,26,27,30).
What are the key properties of 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 439.90 g/mol, XLogP of 6.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66609987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).