[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone

C23H22ClFN2O2S — CID 86797102

IUPAC[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CCC(O)(Cc2cccc(F)c2)CC1
InChIInChI=1S/C23H22ClFN2O2S/c1-15-20(30-21(26-15)17-5-3-6-18(24)13-17)22(28)27-10-8-23(29,9-11-27)14-16-4-2-7-19(25)12-16/h2-7,12-13,29H,8-11,14H2,1H3
InChIKeyFHIDKLDKGSSMDH-UHFFFAOYSA-N
MW444.96 g/mol
LogP5.12
Rot. Bonds4

About [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone

[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone (PubChem CID 86797102) has the molecular formula C23H22ClFN2O2S and a molecular weight of 444.96 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone
PubChem CID86797102
Molecular FormulaC23H22ClFN2O2S
Molecular Weight444.96 g/mol
Exact Mass444.11
IUPAC Name[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CCC(O)(Cc2cccc(F)c2)CC1
InChIInChI=1S/C23H22ClFN2O2S/c1-15-20(30-21(26-15)17-5-3-6-18(24)13-17)22(28)27-10-8-23(29,9-11-27)14-16-4-2-7-19(25)12-16/h2-7,12-13,29H,8-11,14H2,1H3
InChIKeyFHIDKLDKGSSMDH-UHFFFAOYSA-N
XLogP5.12
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 34839345
[4-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 32889545
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 26721708
[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685450
(2,3-dimethylquinoxalin-6-yl)-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone
CID 139007249
1-[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
CID 51053925
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
CID 138993033
4-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
CID 119250782
[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 24680704
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 26721215
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 139007233
6-[2-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylpyridazin-3-one
CID 160860615

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone (CID 86797102) is [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone is Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CCC(O)(Cc2cccc(F)c2)CC1.
What is the InChIKey of [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone?
The InChIKey is FHIDKLDKGSSMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2S/c1-15-20(30-21(26-15)17-5-3-6-18(24)13-17)22(28)27-10-8-23(29,9-11-27)14-16-4-2-7-19(25)12-16/h2-7,12-13,29H,8-11,14H2,1H3.
What are the key properties of [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone?
[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 444.96 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 86797102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).