4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole

C65H81N7O4S — CID 158622465

About 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole

4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole (PubChem CID 158622465) has the molecular formula C65H81N7O4S and a molecular weight of 1056.47 g/mol. Its IUPAC name is 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole.

Molecular Properties

• Compound Name: 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole
• PubChem CID: 158622465
• Molecular Formula: C65H81N7O4S
• Molecular Weight: 1056.47 g/mol
• Exact Mass: 1055.61
• IUPAC Name: 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole
• SMILES: C#CC1=NCC(C(C)(C)C)=C1.C#CC1=NCC=C1C(C)(C)C.C#Cc1cc(C(C)(C)C)on1.C#Cc1cc(C(C)(C)C)sn1.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1nocc1C(C)(C)C
• InChI: InChI=1S/2C10H13N.4C9H11NO.C9H11NS/c1-5-9-6-8(7-11-9)10(2,3)4;1-5-9-8(6-7-11-9)10(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;2*1-5-7-6-8(11-10-7)9(2,3)4/h2*1,6H,7H2,2-4H3;5*1,6H,2-4H3
• InChIKey: HYEFPFLCXDYJGP-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 141.73 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.47
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole?

The IUPAC name of 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole (CID 158622465) is 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole.

What is the SMILES notation for 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole?

The canonical SMILES for 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole is C#CC1=NCC(C(C)(C)C)=C1.C#CC1=NCC=C1C(C)(C)C.C#Cc1cc(C(C)(C)C)on1.C#Cc1cc(C(C)(C)C)sn1.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1nocc1C(C)(C)C.

What is the InChIKey of 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole?

The InChIKey is HYEFPFLCXDYJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13N.4C9H11NO.C9H11NS/c1-5-9-6-8(7-11-9)10(2,3)4;1-5-9-8(6-7-11-9)10(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;2*1-5-7-6-8(11-10-7)9(2,3)4/h2*1,6H,7H2,2-4H3;5*1,6H,2-4H3.

What are the key properties of 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole?

4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole has a molecular weight of 1056.47 g/mol, XLogP of 14.33, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-3-ethynyl-1,2-thiazole is sourced from PubChem (CID 158622465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).