6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole

C53H70N8O2S — CID 158105988

IUPAC6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole
SMILESCC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2scnc2c1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C12H15NO2.2C11H14N2.C11H13NS.C8H14N2/c1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-8(2,3)7-5-9-10(4)6-7/h4-6H,7H2,1-3H3,(H,13,14);2*4-7H,1-3H3,(H,12,13);4-7H,1-3H3;5-6H,1-4H3
InChIKeyFPVJLJJTEWEXSA-UHFFFAOYSA-N
MW883.26 g/mol
LogP13.35
Rot. Bonds

About 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole

6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole (PubChem CID 158105988) has the molecular formula C53H70N8O2S and a molecular weight of 883.26 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole.

Molecular Properties

Compound Name6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole
PubChem CID158105988
Molecular FormulaC53H70N8O2S
Molecular Weight883.26 g/mol
Exact Mass882.53
IUPAC Name6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole
SMILESCC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2scnc2c1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C12H15NO2.2C11H14N2.C11H13NS.C8H14N2/c1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-8(2,3)7-5-9-10(4)6-7/h4-6H,7H2,1-3H3,(H,13,14);2*4-7H,1-3H3,(H,12,13);4-7H,1-3H3;5-6H,1-4H3
InChIKeyFPVJLJJTEWEXSA-UHFFFAOYSA-N
XLogP13.35
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.26
LogP ≤ 513.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopropylmethyl)-5-propan-2-ylindazole;1,2-dimethyl-6-propan-2-ylbenzimidazole;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;bis(2-methyl-5-propan-2-ylindazole);1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-6-propan-2-yl-1-(trifluoromethyl)benzimidazole;6-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;6-propan-2-ylquinoline
CID 164978253
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole;7-tert-butyl-1H-pyrido[2,3-b][1,4]oxazin-2-one
CID 157994617
ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline
CID 158189176
1H-benzimidazole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;bis(6-tert-butyl-1H-benzimidazole);5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;tetrakis(2,2-dimethylpropane);1H-indazole
CID 159556507
6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-4H-1,4-benzoxazin-3-one;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydroindol-2-one;5-propan-2-yl-1H-pyrazolo[3,4-b]pyridine;3-propan-2-ylpyridine;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;6-propan-2-ylquinoxaline
CID 160207970
6-methyl-1H-benzimidazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;5-methyl-2H-benzotriazole;5-methyl-2,3-dihydro-1H-benzimidazole;6-methyl-2,3-dihydro-1,3-benzothiazole;6-methyl-2,3-dihydro-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indole;5-methyl-1H-indazole;5-methyl-1H-indole
CID 161213343
5-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-4H-1,4-benzoxazin-3-one;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydroindol-2-one;5-propan-2-yl-1H-pyrazolo[3,4-b]pyridine;3-propan-2-ylpyridine;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;6-propan-2-ylquinoxaline
CID 161439199
6-tert-butyl-1,3-benzothiazole;6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indazole;6-tert-butyl-3H-indole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-1,2-dihydroindene;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;6-tert-butyl-2-methylidene-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methyl-3H-indole;7-tert-butyl-1H-quinolin-2-one;6-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;7-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine
CID 161688945
6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-4H-1,4-benzoxazin-3-one;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydroindol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-propan-2-yl-1H-pyrazolo[3,4-b]pyridine;3-propan-2-ylpyridine;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;6-propan-2-ylquinoxaline
CID 161996578

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole?
The IUPAC name of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole (CID 158105988) is 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole.
What is the SMILES notation for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole?
The canonical SMILES for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole is CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2scnc2c1.Cn1cc(C(C)(C)C)cn1.
What is the InChIKey of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole?
The InChIKey is FPVJLJJTEWEXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.2C11H14N2.C11H13NS.C8H14N2/c1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-8(2,3)7-5-9-10(4)6-7/h4-6H,7H2,1-3H3,(H,13,14);2*4-7H,1-3H3,(H,12,13);4-7H,1-3H3;5-6H,1-4H3.
What are the key properties of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole?
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole has a molecular weight of 883.26 g/mol, XLogP of 13.35, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-1H-indazole;4-tert-butyl-1-methylpyrazole is sourced from PubChem (CID 158105988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).