(2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one

C21H26N2O3S — CID 7706975

IUPAC(2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C21H26N2O3S/c1-14-7-4-5-10-17(14)18(24)11-21-22(20(26)13-27-21)12-19(25)23-15(2)8-6-9-16(23)3/h4-5,7,10-11,15-16H,6,8-9,12-13H2,1-3H3/b21-11-/t15-,16+
InChIKeyYTTKHJWMADDAIQ-YAFZODKBSA-N
MW386.52 g/mol
LogP3.38
Rot. Bonds4

About (2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one

(2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (PubChem CID 7706975) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
PubChem CID7706975
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C21H26N2O3S/c1-14-7-4-5-10-17(14)18(24)11-21-22(20(26)13-27-21)12-19(25)23-15(2)8-6-9-16(23)3/h4-5,7,10-11,15-16H,6,8-9,12-13H2,1-3H3/b21-11-/t15-,16+
InChIKeyYTTKHJWMADDAIQ-YAFZODKBSA-N
XLogP3.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-methylcyclohexyl]-2-[(2Z)-2-[2-(2-methylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7707000
(2Z)-3-[(2-methylphenyl)methyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 7707024
(2Z)-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 7707010
1-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one
CID 124549553
1-(2,6-dimethylpiperidin-1-yl)-2-(2-methylbenzimidazol-1-yl)ethanone
CID 73140279
2-[(2Z)-2-[2-(2-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-[1-(4-propan-2-ylphenyl)ethyl]acetamide
CID 42904321
ethyl (2Z)-2-[3-[2-(2-fluorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 6212805
4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one
CID 97356651
1-(2,6-dimethylpiperidin-1-yl)-2-indol-1-ylethanone
CID 110702430
2-[3-(cyclopropanecarbonyl)indol-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 963220
(5S)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 25362720
(5R)-3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 124734823

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (CID 7706975) is (2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is Cc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)N1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of (2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The InChIKey is YTTKHJWMADDAIQ-YAFZODKBSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-14-7-4-5-10-17(14)18(24)11-21-22(20(26)13-27-21)12-19(25)23-15(2)8-6-9-16(23)3/h4-5,7,10-11,15-16H,6,8-9,12-13H2,1-3H3/b21-11-/t15-,16+.
What are the key properties of (2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
(2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one has a molecular weight of 386.52 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 7706975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).