3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione

C17H17ClN2O2S — CID 91567674

IUPAC3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione
SMILESCc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC(C)(C)NC1=O
InChIInChI=1S/C17H17ClN2O2S/c1-9-14(13-12(21)8-17(2,3)20-15(13)22)19-16(23-9)10-4-6-11(18)7-5-10/h4-7,13H,8H2,1-3H3,(H,20,22)
InChIKeyDKYDHDIVDGAAJU-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.72
Rot. Bonds2

About 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione

3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione (PubChem CID 91567674) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione
PubChem CID91567674
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione
SMILESCc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC(C)(C)NC1=O
InChIInChI=1S/C17H17ClN2O2S/c1-9-14(13-12(21)8-17(2,3)20-15(13)22)19-16(23-9)10-4-6-11(18)7-5-10/h4-7,13H,8H2,1-3H3,(H,20,22)
InChIKeyDKYDHDIVDGAAJU-UHFFFAOYSA-N
XLogP3.72
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one
CID 142182390
3-[5-(4-chlorophenyl)-2-methylphenyl]-6,6-dimethylpiperidine-2,4-dione
CID 123475658
5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)pyrrolidine-2,4-dione
CID 91226165
3-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-azaspiro[4.5]decane-2,4-dione
CID 90766086
5-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dihydropyridin-6-one
CID 54688550
2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione
CID 59562436
2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
CID 77456033
2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione
CID 66926115
(1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 70826513
2-(4-chlorophenyl)-5-methyl-4-phenyl-1,3-thiazole
CID 3617286
3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one
CID 10199382
(1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59584608

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione (CID 91567674) is 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione is Cc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC(C)(C)NC1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione?
The InChIKey is DKYDHDIVDGAAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-9-14(13-12(21)8-17(2,3)20-15(13)22)19-16(23-9)10-4-6-11(18)7-5-10/h4-7,13H,8H2,1-3H3,(H,20,22).
What are the key properties of 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione?
3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione has a molecular weight of 348.86 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione is sourced from PubChem (CID 91567674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).