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

C82H101N9O4S4 — CID 159135586

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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole (PubChem CID 159135586) has the molecular formula C82H101N9O4S4 and a molecular weight of 1405.04 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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole
• PubChem CID: 159135586
• Molecular Formula: C82H101N9O4S4
• Molecular Weight: 1405.04 g/mol
• Exact Mass: 1403.69
• 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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole
• SMILES: 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#Cc1nc(C(C)(C)C)cs1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nocc1C(C)(C)C.C#Cc1nscc1C(C)(C)C
• InChI: InChI=1S/C10H13N.4C9H11NO.4C9H11NS/c1-5-9-8(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;1-5-7-6-8(11-10-7)9(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;1-5-7-6-8(11-10-7)9(2,3)4/h1,6H,7H2,2-4H3;8*1,6H,2-4H3
• InChIKey: KHLGVPYOXZQSJT-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 168.04 Ų
• H-Bond Acceptors: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.04
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole (CID 159135586) 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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole is 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#Cc1nc(C(C)(C)C)cs1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nocc1C(C)(C)C.C#Cc1nscc1C(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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole?

The InChIKey is KHLGVPYOXZQSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.4C9H11NO.4C9H11NS/c1-5-9-8(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;1-5-7-6-8(11-10-7)9(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;1-5-7-6-8(11-10-7)9(2,3)4/h1,6H,7H2,2-4H3;8*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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole has a molecular weight of 1405.04 g/mol, XLogP of 19.55, 0 rotatable bonds, 0 hydrogen bond donors, and 17 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;4-tert-butyl-5-ethynyl-2H-pyrrole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole is sourced from PubChem (CID 159135586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).