3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole

C46H77N5OS3 — CID 158857383

IUPAC3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole
SMILESCC(C)c1cc(C(C)C)on1.CC(C)c1cc(C(C)C)sn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1csc(C(C)C)c1.CC(C)c1csc(C(C)C)c1
InChIInChI=1S/2C10H16S.C9H15NO.C9H15NS.C8H15N3/c2*1-7(2)9-5-10(8(3)4)11-6-9;2*1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11(7(3)4)10-9-8/h2*5-8H,1-4H3;3*5-7H,1-4H3
InChIKeyJAFNALJQTQGSBN-UHFFFAOYSA-N
MW812.36 g/mol
LogP16.28
Rot. Bonds10

About 3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole

3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole (PubChem CID 158857383) has the molecular formula C46H77N5OS3 and a molecular weight of 812.36 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole.

Molecular Properties

Compound Name3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole
PubChem CID158857383
Molecular FormulaC46H77N5OS3
Molecular Weight812.36 g/mol
Exact Mass811.53
IUPAC Name3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole
SMILESCC(C)c1cc(C(C)C)on1.CC(C)c1cc(C(C)C)sn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1csc(C(C)C)c1.CC(C)c1csc(C(C)C)c1
InChIInChI=1S/2C10H16S.C9H15NO.C9H15NS.C8H15N3/c2*1-7(2)9-5-10(8(3)4)11-6-9;2*1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11(7(3)4)10-9-8/h2*5-8H,1-4H3;3*5-7H,1-4H3
InChIKeyJAFNALJQTQGSBN-UHFFFAOYSA-N
XLogP16.28
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.36
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole with MolForge

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Related Compounds

Bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane
CID 157494244
Bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole
CID 161203266

Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole?
The IUPAC name of 3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole (CID 158857383) is 3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole.
What is the SMILES notation for 3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole?
The canonical SMILES for 3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole is CC(C)c1cc(C(C)C)on1.CC(C)c1cc(C(C)C)sn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1csc(C(C)C)c1.CC(C)c1csc(C(C)C)c1.
What is the InChIKey of 3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole?
The InChIKey is JAFNALJQTQGSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16S.C9H15NO.C9H15NS.C8H15N3/c2*1-7(2)9-5-10(8(3)4)11-6-9;2*1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11(7(3)4)10-9-8/h2*5-8H,1-4H3;3*5-7H,1-4H3.
What are the key properties of 3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole?
3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole has a molecular weight of 812.36 g/mol, XLogP of 16.28, 10 rotatable bonds, 0 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;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole is sourced from PubChem (CID 158857383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).