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

C22H21ClN2O2S — CID 25120927

IUPAC1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C22H21ClN2O2S/c23-17-11-9-16(10-12-17)19-15-28-22(24-19)20-8-4-5-13-25(20)21(26)14-27-18-6-2-1-3-7-18/h1-3,6-7,9-12,15,20H,4-5,8,13-14H2/t20-/m1/s1
InChIKeyDJTMMTOPGRVECY-HXUWFJFHSA-N
MW412.94 g/mol
LogP5.60
Rot. Bonds5

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

1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 25120927) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is 1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID25120927
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C22H21ClN2O2S/c23-17-11-9-16(10-12-17)19-15-28-22(24-19)20-8-4-5-13-25(20)21(26)14-27-18-6-2-1-3-7-18/h1-3,6-7,9-12,15,20H,4-5,8,13-14H2/t20-/m1/s1
InChIKeyDJTMMTOPGRVECY-HXUWFJFHSA-N
XLogP5.60
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone (CID 25120927) is 1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is DJTMMTOPGRVECY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c23-17-11-9-16(10-12-17)19-15-28-22(24-19)20-8-4-5-13-25(20)21(26)14-27-18-6-2-1-3-7-18/h1-3,6-7,9-12,15,20H,4-5,8,13-14H2/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 412.94 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 25120927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).