1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine

C136H256N10O4S2 — CID 158998833

IUPAC1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine
SMILESC1CCCC1.C1CCOCC1.C1CNCCN1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C5H10O.C5H10.C4H10N2.C4H9NO.11C4H10.11C2H6/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;11*1-4(2)3;11*1-2/h1-6,9H;2*1-6H;2*1-5H,(H,8,9);2*1-5H;1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;11*4H,1-3H3;11*1-2H3
InChIKeyJRBXSKYWMOMRIL-UHFFFAOYSA-N
MW2159.74 g/mol
LogP46.25
Rot. Bonds

About 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine

1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine (PubChem CID 158998833) has the molecular formula C136H256N10O4S2 and a molecular weight of 2159.74 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine.

Molecular Properties

Compound Name1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine
PubChem CID158998833
Molecular FormulaC136H256N10O4S2
Molecular Weight2159.74 g/mol
Exact Mass2157.96
IUPAC Name1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine
SMILESC1CCCC1.C1CCOCC1.C1CNCCN1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C5H10O.C5H10.C4H10N2.C4H9NO.11C4H10.11C2H6/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;11*1-4(2)3;11*1-2/h1-6,9H;2*1-6H;2*1-5H,(H,8,9);2*1-5H;1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;11*4H,1-3H3;11*1-2H3
InChIKeyJRBXSKYWMOMRIL-UHFFFAOYSA-N
XLogP46.25
TPSA179.76 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002159.74
LogP ≤ 546.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine with MolForge

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Related Compounds

2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-cyclopropyl-1,3,4-thiadiazole;5-tert-butyl-3-cyclopropyl-1,2,4-thiadiazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;tetrakis(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenyl-1,3-thiazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 157130984
1-cyclohexyl-3-propan-2-ylbenzene;1-cyclopentyl-3-propan-2-ylbenzene;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;1-(2-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157464689
benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
CID 158538440
2-tert-butylbenzonitrile;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylimidazole;2-tert-butyl-3H-indole;3-tert-butylisoquinoline;4-tert-butyl-1-methylpyrazole;4-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;1-tert-butylpyrrole;2-tert-butylquinazoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;4-(2,2-dimethylpropyl)oxane
CID 159544015
2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;(3S)-3-fluoro-1-methylpyrrolidine;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,2,5-trimethylpyrrole
CID 159645627
bis(1H-benzimidazole);1-benzofuran;1,3-benzothiazole;bis(1,3-benzoxazole);3-chloro-5-methylpyridine;3-chloropyridine;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;2,3-difluoropyridine;2,6-dimethoxypyridine;N,N-dimethylpyrimidin-2-amine;N-ethynyl-2-pyridin-4-ylethanamine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;imidazo[1,2-a]pyrimidine;2H-indene;bis(1H-indole);2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;[1,2,4]triazolo[1,5-a]pyridine;4-(trifluoromethyl)pyridine
CID 159672532
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-cyclopropyl-1,3,4-thiadiazole;5-tert-butyl-3-cyclopropyl-1,2,4-thiadiazole;2-tert-butyl-4-cyclopropyl-1,3-thiazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-5-methyl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-5-phenyl-1,3,4-thiadiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole;5-tert-butyl-3-(trifluoromethyl)-1,2,4-thiadiazole;2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole
CID 159932616
cumene;methane;2-methyl-5-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-indole;5-propan-2-yl-1,2,4-oxadiazole;bis(2-propan-2-yl-1,3-oxazole);5-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;bis(5-propan-2-yl-1H-pyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);bis(2-propan-2-ylthiophene);2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole
CID 159939351
2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-2H-1,3-benzoxazole;2,3-dimethyl-1,3-oxazol-3-ium;1,2-dimethylpyrimidin-1-ium;1,2-dimethyl-5-(trifluoromethyl)pyridin-1-ium;3-methyldithiol-1-ium;2-methyl-1,3-oxazole;2-methylpyrylium;2-methylthiopyrylium;1,2,3-trimethylbenzimidazol-3-ium;1,2,3-trimethyl-2H-imidazole-1,3-diium;1,2,3-trimethylpyrazol-1-ium;1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 160116091
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;quinazoline;quinoline;quinoxaline;2,2,3,3-tetrafluoro-1,4-benzodioxine
CID 160229436
6-methyl-1H-benzimidazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;bis(5-methyl-2H-benzotriazole);6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indole;5-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-2-(trifluoromethyl)-1H-benzimidazole
CID 160297141
bis(N-(1,5-dimethylbenzimidazol-2-yl)acetamide);1,3-dimethyl-5-(trifluoromethyl)benzene;2-methyl-1H-benzimidazole;bis(N-(6-methyl-1H-benzimidazol-2-yl)acetamide);3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;bis(N-(5-methyl-1,3-benzothiazol-2-yl)acetamide);3-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;bis(N-(5-methyl-1,3-benzoxazol-2-yl)acetamide);3-methyl-2H-indazole;6-methyl-1H-indazole;3-methyl-1H-indole
CID 160634765

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine?
The IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine (CID 158998833) is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine.
What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine?
The canonical SMILES for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine is C1CCCC1.C1CCOCC1.C1CNCCN1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine?
The InChIKey is JRBXSKYWMOMRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C5H10O.C5H10.C4H10N2.C4H9NO.11C4H10.11C2H6/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;11*1-4(2)3;11*1-2/h1-6,9H;2*1-6H;2*1-5H,(H,8,9);2*1-5H;1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;11*4H,1-3H3;11*1-2H3.
What are the key properties of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine?
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine has a molecular weight of 2159.74 g/mol, XLogP of 46.25, 0 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine is sourced from PubChem (CID 158998833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).