3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole

C45H69FN6O2S2 — CID 158343887

IUPAC3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1cc(C(C)C)on1.CC(C)c1ccc(F)cc1.CC(C)c1nccs1.Cc1cc(C(C)C)n[nH]1.Cc1cc(C(C)C)on1.Cc1ncsc1C(C)C
InChIInChI=1S/C9H11F.C9H15NO.C7H12N2.C7H11NO.C7H11NS.C6H9NS/c1-7(2)8-3-5-9(10)6-4-8;1-6(2)8-5-9(7(3)4)11-10-8;2*1-5(2)7-4-6(3)8-9-7;1-5(2)7-6(3)8-4-9-7;1-5(2)6-7-3-4-8-6/h3-7H,1-2H3;5-7H,1-4H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;3-5H,1-2H3
InChIKeyGRMLSCFWZNKNJI-UHFFFAOYSA-N
MW809.22 g/mol
LogP14.66
Rot. Bonds7

About 3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole

3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole (PubChem CID 158343887) has the molecular formula C45H69FN6O2S2 and a molecular weight of 809.22 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole
PubChem CID158343887
Molecular FormulaC45H69FN6O2S2
Molecular Weight809.22 g/mol
Exact Mass808.49
IUPAC Name3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1cc(C(C)C)on1.CC(C)c1ccc(F)cc1.CC(C)c1nccs1.Cc1cc(C(C)C)n[nH]1.Cc1cc(C(C)C)on1.Cc1ncsc1C(C)C
InChIInChI=1S/C9H11F.C9H15NO.C7H12N2.C7H11NO.C7H11NS.C6H9NS/c1-7(2)8-3-5-9(10)6-4-8;1-6(2)8-5-9(7(3)4)11-10-8;2*1-5(2)7-4-6(3)8-9-7;1-5(2)7-6(3)8-4-9-7;1-5(2)6-7-3-4-8-6/h3-7H,1-2H3;5-7H,1-4H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;3-5H,1-2H3
InChIKeyGRMLSCFWZNKNJI-UHFFFAOYSA-N
XLogP14.66
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.22
LogP ≤ 514.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

CID 159856987
CID 159856987
CID 161678866
CID 161678866
5-tert-butyl-3-ethenyl-1H-pyrazole;bis(4-tert-butyl-5-ethenyl-2H-pyrrole);5-tert-butyl-2-ethenyl-3H-pyrrole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-3-methyl-1,2-thiazole;5-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-3-methyl-1,2-thiazole
CID 157365856
3-tert-butyl-1,2-oxazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene;3-tert-butylthiophene
CID 157847250
2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)pyrazole;2-methyl-1,5-di(propan-2-yl)pyrrole
CID 158141960
bis(1,3-dimethyl-5-propan-2-ylpyrazole);3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;1-methyl-3-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1H-pyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1H-pyrazole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 158477238
methane;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1H-pyrazole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 158621478
3,5-dimethyl-2,4-dihydropyrrol-2-ide;3,5-dimethyl-2H-furan-2-ide;bis(3,5-dimethyl-1,2-oxazole);3,5-dimethylpyrazol-1-ide;2,4-dimethylpyrrol-1-ide;2,5-dimethyl-1,3,4-thiadiazole;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-4H-1,3-thiazol-4-ide;3,5-dimethyl-4H-1,2-thiazol-4-ide;2,4-dimethylthiophene;2,5-dimethylthiophene;hexakis(yttrium)
CID 158900453
1-(Difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
CID 159080378
1,5-dimethyl-3-propan-2-ylpyrazole;3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole
CID 159378018
4-Methyl-5-(2-methylpropyl)-2-phenyl-1,3-thiazole;1-methyl-4-(2-methylpropyl)pyrazole;bis(2-methyl-4-(2-methylpropyl)-1,3-thiazole);3-(2-methylpropyl)-1,2-oxazole;3-(2-methylpropyl)-5-phenyl-1,2-oxazole
CID 159606204
4-Tert-butyl-1-(1-fluoroethyl)pyrazole;3-tert-butyl-5-methyl-1,2-oxazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole
CID 160018774

Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole?
The IUPAC name of 3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole (CID 158343887) is 3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole is CC(C)c1cc(C(C)C)on1.CC(C)c1ccc(F)cc1.CC(C)c1nccs1.Cc1cc(C(C)C)n[nH]1.Cc1cc(C(C)C)on1.Cc1ncsc1C(C)C.
What is the InChIKey of 3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole?
The InChIKey is GRMLSCFWZNKNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F.C9H15NO.C7H12N2.C7H11NO.C7H11NS.C6H9NS/c1-7(2)8-3-5-9(10)6-4-8;1-6(2)8-5-9(7(3)4)11-10-8;2*1-5(2)7-4-6(3)8-9-7;1-5(2)7-6(3)8-4-9-7;1-5(2)6-7-3-4-8-6/h3-7H,1-2H3;5-7H,1-4H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;3-5H,1-2H3.
What are the key properties of 3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole?
3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole has a molecular weight of 809.22 g/mol, XLogP of 14.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 158343887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).