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

C81H97N11O5S — CID 161439199

IUPAC5-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
SMILESCC(C)c1ccc2c(c1)CC(=O)N2.CC(C)c1ccc2c(c1)OCC(=O)N2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2nccnc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1cccnc1.CC(C)c1cnc2[nH]ccc2c1.CC(C)c1cnc2[nH]ncc2c1
InChIInChI=1S/C11H12N2.C11H13NO2.C11H13NO.C11H14O2.C10H12N2.C10H11NS.C9H11N3.C8H11N/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-3-4-9-10(5-8)14-6-11(13)12-9;1-7(2)8-3-4-10-9(5-8)6-11(13)12-10;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)9-5-8-3-4-11-10(8)12-6-9;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-6(2)7-3-8-5-11-12-9(8)10-4-7;1-7(2)8-4-3-5-9-6-8/h3-8H,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-5,7H,6H2,1-2H3,(H,12,13);3-4,7-8H,5-6H2,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3;3-6H,1-2H3,(H,10,11,12);3-7H,1-2H3
InChIKeyVZAWUSAIVZUGDR-UHFFFAOYSA-N
MW1336.81 g/mol
LogP20.17
Rot. Bonds8

About 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

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 (PubChem CID 161439199) has the molecular formula C81H97N11O5S and a molecular weight of 1336.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID161439199
Molecular FormulaC81H97N11O5S
Molecular Weight1336.81 g/mol
Exact Mass1335.74
IUPAC Name5-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
SMILESCC(C)c1ccc2c(c1)CC(=O)N2.CC(C)c1ccc2c(c1)OCC(=O)N2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2nccnc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1cccnc1.CC(C)c1cnc2[nH]ccc2c1.CC(C)c1cnc2[nH]ncc2c1
InChIInChI=1S/C11H12N2.C11H13NO2.C11H13NO.C11H14O2.C10H12N2.C10H11NS.C9H11N3.C8H11N/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-3-4-9-10(5-8)14-6-11(13)12-9;1-7(2)8-3-4-10-9(5-8)6-11(13)12-10;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)9-5-8-3-4-11-10(8)12-6-9;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-6(2)7-3-8-5-11-12-9(8)10-4-7;1-7(2)8-4-3-5-9-6-8/h3-8H,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-5,7H,6H2,1-2H3,(H,12,13);3-4,7-8H,5-6H2,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3;3-6H,1-2H3,(H,10,11,12);3-7H,1-2H3
InChIKeyVZAWUSAIVZUGDR-UHFFFAOYSA-N
XLogP20.17
TPSA207.70 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.81
LogP ≤ 520.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

CID 161147666
CID 161147666
3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;7-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-quinazolin-2-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
CID 162218135
tert-butylbenzene;2-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzoxazole;2-tert-butylcyclopenta-1,3-diene;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-3H-imidazo[4,5-c]pyridine;2-tert-butyl-1H-imidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butylpyrazine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-1,3-thiazole;2-tert-butyl-[1,3]thiazolo[4,5-c]pyridine;3-tert-butylthiophene;2-tert-butyl-1,3,5-triazine;2,2-dimethylpropylbenzene;ethane
CID 157153880
bis(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;1-(3-propan-2-ylphenyl)imidazole;1-(3-propan-2-ylphenyl)pyrazole;3-(3-propan-2-ylphenyl)pyridine;1-(3-propan-2-ylphenyl)tetrazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;4-(3-propan-2-ylphenyl)-1,2,4-triazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one
CID 157187726
tert-butylbenzene;6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylfuran;6-tert-butyl-1H-imidazo[4,5-b]pyridine;bis(5-tert-butyl-1H-indazole);2-tert-butyl-1H-indene;5-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;6-tert-butylisoquinoline;6-tert-butyl-2H-isoquinolin-1-one;2-tert-butylpyrazine;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazolo[3,4-b]pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;5-tert-butyl-1H-pyrrolo[2,3-b]pyridine;6-tert-butylquinoline;4-tert-butyl-1,3-thiazole
CID 157282486
bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1-benzofuran);5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[2,3-b]pyridine;6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;6-tert-butylimidazo[1,2-a]pyrimidine;5-tert-butyl-2H-indene;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);5-tert-butyl-1H-pyrrolo[3,2-b]pyridine;6-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine
CID 157309593
bis(2-methyl-1H-benzimidazole);5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-1H-indole;3-methyl-1H-indole;5-methylisoquinoline;8-methylisoquinoline;2-methylnaphthalene;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(3-methylquinoline);4-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-1,3,5-triazine;toluene
CID 157388765
CID 157454971
CID 157454971
4-chloro-5-propan-2-yl-1H-indazole;4,4-dimethyl-6-propan-2-yl-1H-3,1-benzoxazin-2-one;7-fluoro-2-methylidene-6-propan-2-yl-1H-quinoline;methane;2-methylidene-6-propan-2-yl-3H-1,3-benzothiazole;3-methylidene-7-propan-2-yl-4H-1,4-benzoxazine;2-methylidene-6-propan-2-yl-3H-1,3-benzoxazole;2-methylidene-6-propan-2-yl-3,4-dihydro-1H-quinoline;2-methylidene-6-propan-2-yl-1H-quinoline;2-methyl-6-propan-2-yl-1,3-benzothiazole;tris(3-methyl-5-propan-2-yl-2H-indazole);7-methyl-5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-dihydroindol-2-one;5-propan-2-yl-1H-indazole;4-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;4-propan-2-yl-2H-pyrrole;bis(5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine)
CID 157524010
5,7-difluoro-6-methylquinoline;5,8-difluoro-6-methylquinoline;5-fluoro-6-methyl-1H-benzimidazole;5-fluoro-6-methyl-1,3-benzothiazole;5-fluoro-6-methyl-1-benzothiophene;5-fluoro-6-methyl-1,3-benzoxazole;5-fluoro-6-methyl-1H-indazole;5-fluoro-6-methylquinoline;7-fluoro-6-methylquinoline;8-fluoro-6-methylquinoline;6-methyl-1H-benzimidazole;6-methyl-1-benzofuran;6-methyl-1,3-benzothiazole;6-methyl-1-benzothiophene;6-methyl-1,3-benzoxazole;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indazole;6-methylquinazoline;6-methylquinoline;6-methylquinoxaline
CID 157635492
6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 157759875
5-propan-2-yl-2H-benzimidazole;bis(5-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5H-cyclopenta[b]pyridine;5-propan-2-ylfuro[2,3-b]pyridine;6-propan-2-ylimidazo[1,2-a]pyridine;7-propan-2-ylimidazo[1,2-a]pyridine;6-propan-2-ylimidazo[1,2-a]pyrimidine;6-propan-2-ylimidazo[1,2-b]pyridazine;5-propan-2-yl-1H-indene;5-propan-2-yl-2H-indene;bis(6-propan-2-yl-1H-indole);bis(6-propan-2-yl-3H-indole);6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 157857855

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc2c(c1)CC(=O)N2.CC(C)c1ccc2c(c1)OCC(=O)N2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2nccnc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1cccnc1.CC(C)c1cnc2[nH]ccc2c1.CC(C)c1cnc2[nH]ncc2c1.
What is the InChIKey of 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?
The InChIKey is VZAWUSAIVZUGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.C11H13NO2.C11H13NO.C11H14O2.C10H12N2.C10H11NS.C9H11N3.C8H11N/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-3-4-9-10(5-8)14-6-11(13)12-9;1-7(2)8-3-4-10-9(5-8)6-11(13)12-10;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)9-5-8-3-4-11-10(8)12-6-9;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-6(2)7-3-8-5-11-12-9(8)10-4-7;1-7(2)8-4-3-5-9-6-8/h3-8H,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-5,7H,6H2,1-2H3,(H,12,13);3-4,7-8H,5-6H2,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3;3-6H,1-2H3,(H,10,11,12);3-7H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1336.81 g/mol, XLogP of 20.17, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161439199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).