1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol

C39H64N6O3S2 — CID 158979458

About 1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol

1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol (PubChem CID 158979458) has the molecular formula C39H64N6O3S2 and a molecular weight of 729.11 g/mol. Its IUPAC name is 1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol.

Molecular Properties

• Compound Name: 1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol
• PubChem CID: 158979458
• Molecular Formula: C39H64N6O3S2
• Molecular Weight: 729.11 g/mol
• Exact Mass: 728.45
• IUPAC Name: 1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol
• SMILES: CC(C)(C)c1cnco1.CC(C)(C)c1scnc1CO.Cc1nccn1C(C)(C)C.Cc1ncsc1C(C)(C)C.Cc1nocc1C(C)(C)C
• InChI: InChI=1S/C8H14N2.C8H13NOS.C8H13NO.C8H13NS.C7H11NO/c1-7-9-5-6-10(7)8(2,3)4;1-8(2,3)7-6(4-10)9-5-11-7;1-6-7(5-10-9-6)8(2,3)4;1-6-7(8(2,3)4)10-5-9-6;1-7(2,3)6-4-8-5-9-6/h5-6H,1-4H3;5,10H,4H2,1-3H3;2*5H,1-4H3;4-5H,1-3H3
• InChIKey: JOUQQSYUJHESQG-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 115.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.11
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol?

The IUPAC name of 1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol (CID 158979458) is 1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol.

What is the SMILES notation for 1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol?

The canonical SMILES for 1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol is CC(C)(C)c1cnco1.CC(C)(C)c1scnc1CO.Cc1nccn1C(C)(C)C.Cc1ncsc1C(C)(C)C.Cc1nocc1C(C)(C)C.

What is the InChIKey of 1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol?

The InChIKey is JOUQQSYUJHESQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C8H13NOS.C8H13NO.C8H13NS.C7H11NO/c1-7-9-5-6-10(7)8(2,3)4;1-8(2,3)7-6(4-10)9-5-11-7;1-6-7(5-10-9-6)8(2,3)4;1-6-7(8(2,3)4)10-5-9-6;1-7(2,3)6-4-8-5-9-6/h5-6H,1-4H3;5,10H,4H2,1-3H3;2*5H,1-4H3;4-5H,1-3H3.

What are the key properties of 1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol?

1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol has a molecular weight of 729.11 g/mol, XLogP of 10.88, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-1,3-oxazole;(5-tert-butyl-1,3-thiazol-4-yl)methanol is sourced from PubChem (CID 158979458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).