2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane

C40H76N4O2S2 — CID 159178983

IUPAC2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane
SMILESC.C.C.C.CC(C)c1cc(C(C)C)on1.CC(C)c1cnc(C(C)C)o1.CC(C)c1cnc(C(C)C)s1.CC(C)c1cnc(C(C)C)s1
InChIInChI=1S/2C9H15NO.2C9H15NS.4CH4/c1-6(2)8-5-10-9(11-8)7(3)4;1-6(2)8-5-9(7(3)4)11-10-8;2*1-6(2)8-5-10-9(11-8)7(3)4;;;;/h4*5-7H,1-4H3;4*1H4
InChIKeyKMQJHRKMPQXTNA-UHFFFAOYSA-N
MW709.21 g/mol
LogP15.17
Rot. Bonds8

About 2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane

2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane (PubChem CID 159178983) has the molecular formula C40H76N4O2S2 and a molecular weight of 709.21 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane.

Molecular Properties

Compound Name2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane
PubChem CID159178983
Molecular FormulaC40H76N4O2S2
Molecular Weight709.21 g/mol
Exact Mass708.54
IUPAC Name2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane
SMILESC.C.C.C.CC(C)c1cc(C(C)C)on1.CC(C)c1cnc(C(C)C)o1.CC(C)c1cnc(C(C)C)s1.CC(C)c1cnc(C(C)C)s1
InChIInChI=1S/2C9H15NO.2C9H15NS.4CH4/c1-6(2)8-5-10-9(11-8)7(3)4;1-6(2)8-5-9(7(3)4)11-10-8;2*1-6(2)8-5-10-9(11-8)7(3)4;;;;/h4*5-7H,1-4H3;4*1H4
InChIKeyKMQJHRKMPQXTNA-UHFFFAOYSA-N
XLogP15.17
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.21
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane with MolForge

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Related Compounds

2,4-Dimethyl-5-propan-2-yl-1,3-oxazole;2-methyl-4-propan-2-yl-1,3-oxazole;2-methyl-5-propan-2-yl-1,3-oxazole;2-methyl-5-propan-2-yl-1,3-thiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)-1,3-oxazole;4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazole
CID 159438867
2,5-Dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,4-dimethyl-1,3-thiazole
CID 144982112
4-tert-butyl-2-methyl-1,3-oxazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-2-methyl-1,3-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-2H-pyrrole;5-tert-butyl-2-methyl-3H-pyrrole;4-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-3-methyl-1,2-thiazole;5-tert-butyl-2-methyl-1,3-thiazole
CID 157168276
2-Methyl-5-(2-methylpropyl)-1,3,4-oxadiazole;5-methyl-3-(2-methylpropyl)-1,2,4-oxadiazole;2-methyl-5-(2-methylpropyl)-1,3-oxazole;5-methyl-3-(2-methylpropyl)-1,2-oxazole;2-methyl-5-(2-methylpropyl)-1,3,4-thiadiazole;2-methyl-5-(2-methylpropyl)-1,3-thiazole
CID 157372591
4-tert-butyl-5-ethenyl-2H-pyrrole;5-tert-butyl-2-ethenyl-3H-pyrrole;4-tert-butyl-2-methyl-1,3-oxazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-2-methyl-1,3-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-2H-pyrrole;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 157748779
5-Tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;3,5-ditert-butyl-1-methylpyrazole;2-propan-2-yl-1,3-oxazole
CID 157981696
2,5-Dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3-thiazole
CID 158075783
4-tert-butyl-5-ethenyl-2H-pyrrole;4-tert-butyl-2-methyl-1,3-oxazole;5-tert-butyl-2-methyl-1,3-oxazole;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 158181612
4-tert-butyl-2-methyl-1,3-oxazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-2-methyl-1,3-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-2H-pyrrole;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 158379002
5-Tert-butyl-2-propan-2-yl-1,3-oxazole;3-tert-butyl-5-propan-2-yl-1,2,4-thiadiazole;2-tert-butyl-5-propan-2-yl-1,3-thiazole;3-tert-butyl-5-propan-2-yl-1,2-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole
CID 158562606
1-Tert-butyl-3-methylcyclopenta-1,3-diene;4-tert-butyl-2-methyl-1,3-oxazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-2-methyl-1,3-oxazole;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 158892642
4-Tert-butyl-2-methyl-1,3-oxazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-2-methyl-1,3-oxazole;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 159002246

Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane?
The IUPAC name of 2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane (CID 159178983) is 2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane.
What is the SMILES notation for 2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane?
The canonical SMILES for 2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane is C.C.C.C.CC(C)c1cc(C(C)C)on1.CC(C)c1cnc(C(C)C)o1.CC(C)c1cnc(C(C)C)s1.CC(C)c1cnc(C(C)C)s1.
What is the InChIKey of 2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane?
The InChIKey is KMQJHRKMPQXTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15NO.2C9H15NS.4CH4/c1-6(2)8-5-10-9(11-8)7(3)4;1-6(2)8-5-9(7(3)4)11-10-8;2*1-6(2)8-5-10-9(11-8)7(3)4;;;;/h4*5-7H,1-4H3;4*1H4.
What are the key properties of 2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane?
2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane has a molecular weight of 709.21 g/mol, XLogP of 15.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)-1,3-thiazole);methane is sourced from PubChem (CID 159178983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).