1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone

C23H23ClN2O2S — CID 25123087

IUPAC1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H23ClN2O2S/c24-18-11-9-17(10-12-18)14-22-25-20(16-29-22)21-8-4-5-13-26(21)23(27)15-28-19-6-2-1-3-7-19/h1-3,6-7,9-12,16,21H,4-5,8,13-15H2/t21-/m1/s1
InChIKeyOHPWLDSXEKHFNR-OAQYLSRUSA-N
MW426.97 g/mol
LogP5.52
Rot. Bonds6

About 1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 25123087) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is 1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID25123087
Molecular FormulaC23H23ClN2O2S
Molecular Weight426.97 g/mol
Exact Mass426.12
IUPAC Name1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H23ClN2O2S/c24-18-11-9-17(10-12-18)14-22-25-20(16-29-22)21-8-4-5-13-26(21)23(27)15-28-19-6-2-1-3-7-19/h1-3,6-7,9-12,16,21H,4-5,8,13-15H2/t21-/m1/s1
InChIKeyOHPWLDSXEKHFNR-OAQYLSRUSA-N
XLogP5.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone (CID 25123087) is 1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is OHPWLDSXEKHFNR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23ClN2O2S/c24-18-11-9-17(10-12-18)14-22-25-20(16-29-22)21-8-4-5-13-26(21)23(27)15-28-19-6-2-1-3-7-19/h1-3,6-7,9-12,16,21H,4-5,8,13-15H2/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 426.97 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 25123087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).