1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine

C117H206N8O4S5 — CID 157375660

IUPAC1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
SMILESC1COCCO1.C1CSCCN1.C1CSCCS1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccn2cccc2c1
InChIInChI=1S/3C8H7N.C8H6O.C8H6S.C7H6N2.C7H5NO.C7H5NS.C4H9NS.C4H8O2.C4H8S2.22C2H6/c1-2-6-9-7-3-5-8(9)4-1;4*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;1-3-6-4-2-5-1;2*1-2-6-4-3-5-1;22*1-2/h1-7H;2*1-6,9H;2*1-6H;1-5H,(H,8,9);2*1-5H;5H,1-4H2;2*1-4H2;22*1-2H3
InChIKeyBKHKLOBOFPXMQI-UHFFFAOYSA-N
MW1949.32 g/mol
LogP41.69
Rot. Bonds

About 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine

1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine (PubChem CID 157375660) has the molecular formula C117H206N8O4S5 and a molecular weight of 1949.32 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine.

Molecular Properties

Compound Name1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
PubChem CID157375660
Molecular FormulaC117H206N8O4S5
Molecular Weight1949.32 g/mol
Exact Mass1947.48
IUPAC Name1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
SMILESC1COCCO1.C1CSCCN1.C1CSCCS1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccn2cccc2c1
InChIInChI=1S/3C8H7N.C8H6O.C8H6S.C7H6N2.C7H5NO.C7H5NS.C4H9NS.C4H8O2.C4H8S2.22C2H6/c1-2-6-9-7-3-5-8(9)4-1;4*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;1-3-6-4-2-5-1;2*1-2-6-4-3-5-1;22*1-2/h1-7H;2*1-6,9H;2*1-6H;1-5H,(H,8,9);2*1-5H;5H,1-4H2;2*1-4H2;22*1-2H3
InChIKeyBKHKLOBOFPXMQI-UHFFFAOYSA-N
XLogP41.69
TPSA147.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001949.32
LogP ≤ 541.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine with MolForge

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Related Compounds

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
6-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;6-fluoro-N-[2-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine;1-methyl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzimidazole;N-[2-(4-naphthalen-2-ylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine
CID 157832980
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-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;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;2-propan-2-ylnaphthalene;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159430087
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
10H-benzo[h]quinolin-10-ide;3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine;2-(3H-furan-3-id-2-yl)-1,3-benzothiazole;12H-phenanthro[9,10-b]pyridin-12-ide;2-phenyl-1H-benzimidazole;2-phenyl-1,3-benzoxazole;2-phenyl-1H-imidazole;1-phenylisoquinoline;2-phenyl-1,3-oxazole;2-phenylpyridine;2-phenylquinoline;2-phenyl-1,3-thiazole;2-(3H-thiophen-3-id-2-yl)-1,3-benzothiazole
CID 160998536
1-cyclopentyl-3-propan-2-ylbenzene;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;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 161044231
bis(1H-benzimidazole);bis(2H-benzimidazole);tris(1-benzofuran);1,3-benzothiazole;1-benzothiophene;bis(1,3-benzoxazole);2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;N,N-dimethylpyrimidin-2-amine;2-ethyl-6-methoxypyridine;N-ethynyl-2-pyridin-4-ylethanamine;bis(furo[2,3-b]pyridine);imidazo[1,2-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);2-methylideneindole;2-methyl-1,5-naphthyridine;1,5-naphthyridine;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;quinoline;[1,2,4]triazolo[1,5-a]pyridine
CID 162093117
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
CID 70103853
2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-2-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole
CID 141151189
2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole
CID 141396579

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine?
The IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine (CID 157375660) is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine.
What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine?
The canonical SMILES for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine is C1COCCO1.C1CSCCN1.C1CSCCS1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccn2cccc2c1.
What is the InChIKey of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine?
The InChIKey is BKHKLOBOFPXMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H7N.C8H6O.C8H6S.C7H6N2.C7H5NO.C7H5NS.C4H9NS.C4H8O2.C4H8S2.22C2H6/c1-2-6-9-7-3-5-8(9)4-1;4*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;1-3-6-4-2-5-1;2*1-2-6-4-3-5-1;22*1-2/h1-7H;2*1-6,9H;2*1-6H;1-5H,(H,8,9);2*1-5H;5H,1-4H2;2*1-4H2;22*1-2H3.
What are the key properties of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine?
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine has a molecular weight of 1949.32 g/mol, XLogP of 41.69, 0 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine is sourced from PubChem (CID 157375660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).