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

C82H107N9O4S2 — CID 159408742

IUPAC1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole
SMILESC#CC1=NC(C(C)(C)C)=CC1.C#CC1=NCC(C(C)(C)C)=C1.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#Cc1ncc(C(C)(C)C)s1.C#Cc1nocc1C(C)(C)C.CC(C)(C)N1CC=CC1
InChIInChI=1S/2C10H13N.4C9H11NO.2C9H11NS.C8H15N/c1-5-9-6-8(7-11-9)10(2,3)4;1-5-8-6-7-9(11-8)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;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-8(2,3)9-6-4-5-7-9/h1,6H,7H2,2-4H3;1,7H,6H2,2-4H3;6*1,6H,2-4H3;4-5H,6-7H2,1-3H3
InChIKeyLOHNDZFINMJGMF-UHFFFAOYSA-N
MW1346.95 g/mol
LogP18.76
Rot. Bonds

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

1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole (PubChem CID 159408742) has the molecular formula C82H107N9O4S2 and a molecular weight of 1346.95 g/mol. Its IUPAC name is 1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole.

Molecular Properties

Compound Name1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole
PubChem CID159408742
Molecular FormulaC82H107N9O4S2
Molecular Weight1346.95 g/mol
Exact Mass1345.79
IUPAC Name1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole
SMILESC#CC1=NC(C(C)(C)C)=CC1.C#CC1=NCC(C(C)(C)C)=C1.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#Cc1ncc(C(C)(C)C)s1.C#Cc1nocc1C(C)(C)C.CC(C)(C)N1CC=CC1
InChIInChI=1S/2C10H13N.4C9H11NO.2C9H11NS.C8H15N/c1-5-9-6-8(7-11-9)10(2,3)4;1-5-8-6-7-9(11-8)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;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-8(2,3)9-6-4-5-7-9/h1,6H,7H2,2-4H3;1,7H,6H2,2-4H3;6*1,6H,2-4H3;4-5H,6-7H2,1-3H3
InChIKeyLOHNDZFINMJGMF-UHFFFAOYSA-N
XLogP18.76
TPSA157.86 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.95
LogP ≤ 518.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole?
The IUPAC name of 1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole (CID 159408742) is 1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole.
What is the SMILES notation for 1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole?
The canonical SMILES for 1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole is C#CC1=NC(C(C)(C)C)=CC1.C#CC1=NCC(C(C)(C)C)=C1.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#Cc1ncc(C(C)(C)C)s1.C#Cc1nocc1C(C)(C)C.CC(C)(C)N1CC=CC1.
What is the InChIKey of 1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole?
The InChIKey is LOHNDZFINMJGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13N.4C9H11NO.2C9H11NS.C8H15N/c1-5-9-6-8(7-11-9)10(2,3)4;1-5-8-6-7-9(11-8)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;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-8(2,3)9-6-4-5-7-9/h1,6H,7H2,2-4H3;1,7H,6H2,2-4H3;6*1,6H,2-4H3;4-5H,6-7H2,1-3H3.
What are the key properties of 1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole?
1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole has a molecular weight of 1346.95 g/mol, XLogP of 18.76, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,5-dihydropyrrole;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;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole is sourced from PubChem (CID 159408742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).