2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine

C46H69N9OS2 — CID 161014818

IUPAC2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine
SMILESCC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.CC(C)(C)n1cnnc1.CC(C)c1ccccn1
InChIInChI=1S/C11H13NS.C8H11N.C7H12N2.C7H11NO.C7H11NS.C6H11N3/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-7(2)8-5-3-4-6-9-8;3*1-7(2,3)6-8-4-5-9-6;1-6(2,3)9-4-7-8-5-9/h4-7H,1-3H3;3-7H,1-2H3;4-5H,1-3H3,(H,8,9);3*4-5H,1-3H3
InChIKeyTXOWPLXLOUSXQP-UHFFFAOYSA-N
MW828.25 g/mol
LogP12.95
Rot. Bonds1

About 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine (PubChem CID 161014818) has the molecular formula C46H69N9OS2 and a molecular weight of 828.25 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine
PubChem CID161014818
Molecular FormulaC46H69N9OS2
Molecular Weight828.25 g/mol
Exact Mass827.51
IUPAC Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine
SMILESCC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.CC(C)(C)n1cnnc1.CC(C)c1ccccn1
InChIInChI=1S/C11H13NS.C8H11N.C7H12N2.C7H11NO.C7H11NS.C6H11N3/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-7(2)8-5-3-4-6-9-8;3*1-7(2,3)6-8-4-5-9-6;1-6(2,3)9-4-7-8-5-9/h4-7H,1-3H3;3-7H,1-2H3;4-5H,1-3H3,(H,8,9);3*4-5H,1-3H3
InChIKeyTXOWPLXLOUSXQP-UHFFFAOYSA-N
XLogP12.95
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.25
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(1H-imidazol-2-yl)-1-(1H-pyrrol-2-yl)-6-(2H-tetrazol-5-yl)-3-(1,3-thiazol-2-yl)-6-thiophen-2-yl-5-(2H-triazol-4-yl)-2-pyridinyl]-1,3-oxazole
CID 141050940
2-[5-(1,3-benzothiazol-2-yl)-2-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(1,3-thiazolidin-2-yl)-6-(1,3-thiazol-2-yl)-4H-pyrimidin-3-yl]-1,3-oxazole
CID 141054325
2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole
CID 141157870
4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole
CID 141192028
tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
CID 157417324
1H-benzimidazole;cumene;imidazo[1,2-a]pyridine;bis(1H-imidazole);henicosakis(2-methylpropane);1,3-oxazole;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole
CID 157457971
ethane;2-methyl-1,3-benzothiazole;2-methyl-1H-imidazole;1-methylisoquinoline;2-methyl-1,3-oxazole;5-methyl-2H-pyrrole;2-methyl-1,3-thiazole;pyridine
CID 157461701
3,5-dimethyl-4-propan-2-yl-1H-pyrazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;bis(2-propan-2-ylpyridine);2-propan-2-yl-1,3-thiazole
CID 157542792
2,5-dimethyl-1,3-thiazole;4,5-dimethyl-2H-triazole;3-methylimidazo[1,5-a]pyridine;2-methyl-1H-imidazole;1-methylindazole;2-methyl-1,3,4-oxadiazole;5-methyl-1,2,4-oxadiazole;2-methyl-1,3-oxazole;5-methyl-1,3-oxazole;4-methyl-1H-pyrazole;2-methyl-1,3,4-thiadiazole;5-methyl-1,2,4-thiadiazole;5-methyl-1,3-thiazole;4-methyl-2H-triazole;5-methyl-1H-1,2,4-triazole
CID 157547572
tert-butylbenzene;4-tert-butyl-3,5-dimethyl-2H-pyrrole;5-tert-butyl-1-methylimidazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-1,3-oxazole;3-tert-butylpyridine;3-tert-butyl-1H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;1-(5-tert-butylthiophen-2-yl)ethanone
CID 157631579
1-tert-butylimidazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1H-pyrrole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1H-1,2,4-triazole
CID 157645029
ethane;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3,4-oxadiazole;5-propan-2-yl-1,2,4-oxadiazole;2-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole
CID 157678284

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine?
The IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine (CID 161014818) is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine.
What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine?
The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine is CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.CC(C)(C)n1cnnc1.CC(C)c1ccccn1.
What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine?
The InChIKey is TXOWPLXLOUSXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS.C8H11N.C7H12N2.C7H11NO.C7H11NS.C6H11N3/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-7(2)8-5-3-4-6-9-8;3*1-7(2,3)6-8-4-5-9-6;1-6(2,3)9-4-7-8-5-9/h4-7H,1-3H3;3-7H,1-2H3;4-5H,1-3H3,(H,8,9);3*4-5H,1-3H3.
What are the key properties of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine?
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine has a molecular weight of 828.25 g/mol, XLogP of 12.95, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine is sourced from PubChem (CID 161014818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).