(2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

C18H22N2OS — CID 95774334

IUPAC(2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1cccc([C@H](C)C(=O)N2CCCC[C@@H]2c2nccs2)c1
InChIInChI=1S/C18H22N2OS/c1-13-6-5-7-15(12-13)14(2)18(21)20-10-4-3-8-16(20)17-19-9-11-22-17/h5-7,9,11-12,14,16H,3-4,8,10H2,1-2H3/t14-,16+/m0/s1
InChIKeyXZUMOBQDWNPTEG-GOEBONIOSA-N
MW314.45 g/mol
LogP4.31
Rot. Bonds3

About (2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

(2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 95774334) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID95774334
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1cccc([C@H](C)C(=O)N2CCCC[C@@H]2c2nccs2)c1
InChIInChI=1S/C18H22N2OS/c1-13-6-5-7-15(12-13)14(2)18(21)20-10-4-3-8-16(20)17-19-9-11-22-17/h5-7,9,11-12,14,16H,3-4,8,10H2,1-2H3/t14-,16+/m0/s1
InChIKeyXZUMOBQDWNPTEG-GOEBONIOSA-N
XLogP4.31
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-phenyl-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
CID 95770134
N-[(2S)-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-2-yl]acetamide
CID 95770213
2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 66584691
2-(4-methylphenyl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95761217
(2R)-2-prop-2-enoxy-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95761185
2-(3-propan-2-yloxyphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95770097
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95774325
(4S)-1-propan-2-yl-4-[(2S)-2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95770198
(2R)-N-(2,6-difluorophenyl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97445838
2-(1-propan-2-ylpiperidin-4-yl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 97200306
[3-(2-methylpropyl)-1,2-oxazol-5-yl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 70746719
(2,3-dimethoxyphenyl)-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95770186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one (CID 95774334) is (2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one is Cc1cccc([C@H](C)C(=O)N2CCCC[C@@H]2c2nccs2)c1.
What is the InChIKey of (2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is XZUMOBQDWNPTEG-GOEBONIOSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13-6-5-7-15(12-13)14(2)18(21)20-10-4-3-8-16(20)17-19-9-11-22-17/h5-7,9,11-12,14,16H,3-4,8,10H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
(2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 314.45 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95774334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).