2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone

C81H118N12O5S — CID 158890675

IUPAC2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone
SMILESCC(=O)c1ccc(C(C)(C)C)cn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncco1.Cc1ccc(C(C)(C)C)cn1.Cc1cccn1C(C)(C)C.Cc1nnc(C(C)(C)C)o1.Cc1noc(C(C)(C)C)n1
InChIInChI=1S/C11H13NO.C11H15NO.C11H13NS.C10H15N.C9H15N.C8H12N2.2C7H12N2O.C7H11NO/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-8(13)10-6-5-9(7-12-10)11(2,3)4;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-8-5-6-9(7-11-8)10(2,3)4;1-8-6-5-7-10(8)9(2,3)4;1-8(2,3)7-4-5-9-10-6-7;1-5-8-9-6(10-5)7(2,3)4;1-5-8-6(10-9-5)7(2,3)4;1-7(2,3)6-8-4-5-9-6/h4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;5-7H,1-4H3;5-7H,1-4H3;4-6H,1-3H3;2*1-4H3;4-5H,1-3H3
InChIKeyJEEONQIUXUYHTD-UHFFFAOYSA-N
MW1371.98 g/mol
LogP21.64
Rot. Bonds1

About 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone (PubChem CID 158890675) has the molecular formula C81H118N12O5S and a molecular weight of 1371.98 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone
PubChem CID158890675
Molecular FormulaC81H118N12O5S
Molecular Weight1371.98 g/mol
Exact Mass1370.91
IUPAC Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone
SMILESCC(=O)c1ccc(C(C)(C)C)cn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncco1.Cc1ccc(C(C)(C)C)cn1.Cc1cccn1C(C)(C)C.Cc1nnc(C(C)(C)C)o1.Cc1noc(C(C)(C)C)n1
InChIInChI=1S/C11H13NO.C11H15NO.C11H13NS.C10H15N.C9H15N.C8H12N2.2C7H12N2O.C7H11NO/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-8(13)10-6-5-9(7-12-10)11(2,3)4;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-8-5-6-9(7-11-8)10(2,3)4;1-8-6-5-7-10(8)9(2,3)4;1-8(2,3)7-4-5-9-10-6-7;1-5-8-9-6(10-5)7(2,3)4;1-5-8-6(10-9-5)7(2,3)4;1-7(2,3)6-8-4-5-9-6/h4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;5-7H,1-4H3;5-7H,1-4H3;4-6H,1-3H3;2*1-4H3;4-5H,1-3H3
InChIKeyJEEONQIUXUYHTD-UHFFFAOYSA-N
XLogP21.64
TPSA216.35 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds1
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.98
LogP ≤ 521.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
CID 167547125
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole
CID 157419914
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;pentakis(2-tert-butyl-6-methyl-1,3-benzothiazole);2-tert-butyl-5-methyl-1,3-benzoxazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate
CID 158891468
1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine
CID 158953604
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-(8-tert-butyldibenzofuran-2-yl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-1,3-benzoxazole;2-[4-(4-tert-butylphenyl)phenyl]-1,3-benzothiazole;N,N-diphenyl-1,3-benzothiazol-2-amine
CID 163935757
1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]ethanone
CID 83119190
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1H-indole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;methane;2-propan-2-ylpyridine
CID 161370701
1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 91818932
1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid
CID 117401713
3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole
CID 47034350
1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-2H-benzimidazole);6-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;6-tert-butylimidazo[1,2-b]pyridazine;2-tert-butyl-1H-indole;5-tert-butylpyrazolo[1,5-a]pyridine
CID 159741600

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone?
The IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone (CID 158890675) is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone?
The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone is CC(=O)c1ccc(C(C)(C)C)cn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncco1.Cc1ccc(C(C)(C)C)cn1.Cc1cccn1C(C)(C)C.Cc1nnc(C(C)(C)C)o1.Cc1noc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone?
The InChIKey is JEEONQIUXUYHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C11H15NO.C11H13NS.C10H15N.C9H15N.C8H12N2.2C7H12N2O.C7H11NO/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-8(13)10-6-5-9(7-12-10)11(2,3)4;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-8-5-6-9(7-11-8)10(2,3)4;1-8-6-5-7-10(8)9(2,3)4;1-8(2,3)7-4-5-9-10-6-7;1-5-8-9-6(10-5)7(2,3)4;1-5-8-6(10-9-5)7(2,3)4;1-7(2,3)6-8-4-5-9-6/h4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;5-7H,1-4H3;5-7H,1-4H3;4-6H,1-3H3;2*1-4H3;4-5H,1-3H3.
What are the key properties of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone?
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone has a molecular weight of 1371.98 g/mol, XLogP of 21.64, 1 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;5-tert-butyl-2-methylpyridine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1,3-oxazole;4-tert-butylpyridazine;1-(5-tert-butyl-2-pyridinyl)ethanone is sourced from PubChem (CID 158890675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).