2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

C24H22ClN3O3S — CID 67235280

IUPAC2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1c1ccccc1Cl
InChIInChI=1S/C24H22ClN3O3S/c25-18-9-5-4-8-17(18)21-12-16(10-11-28(21)24(29)30)23-26-20(14-32-23)19-13-22(31-27-19)15-6-2-1-3-7-15/h1-9,14,16,21-22H,10-13H2,(H,29,30)
InChIKeyCDVFZPVHQQZOKQ-UHFFFAOYSA-N
MW467.98 g/mol
LogP6.26
Rot. Bonds4

About 2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 67235280) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
PubChem CID67235280
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1c1ccccc1Cl
InChIInChI=1S/C24H22ClN3O3S/c25-18-9-5-4-8-17(18)21-12-16(10-11-28(21)24(29)30)23-26-20(14-32-23)19-13-22(31-27-19)15-6-2-1-3-7-15/h1-9,14,16,21-22H,10-13H2,(H,29,30)
InChIKeyCDVFZPVHQQZOKQ-UHFFFAOYSA-N
XLogP6.26
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (CID 67235280) is 2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is CDVFZPVHQQZOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c25-18-9-5-4-8-17(18)21-12-16(10-11-28(21)24(29)30)23-26-20(14-32-23)19-13-22(31-27-19)15-6-2-1-3-7-15/h1-9,14,16,21-22H,10-13H2,(H,29,30).
What are the key properties of 2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 467.98 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67235280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).