benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole

C260H403N31O3S3 — CID 158844619

IUPACbenzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
SMILESC.C.C.C.C.C.C.C.C.C1=CCC=C1.C1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=NCc2ncncc21.C1=NCc2ncncc21.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.C1=Nc2cccnc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1ccccc1.CC(C)(C)c1cnccn1.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nc2cccnc2s1.CC(C)(C)c1nc2ncccc2[nH]1.c1c[nH]cn1.c1ccccc1.c1cocn1.c1cscn1
InChIInChI=1S/C12H14O.2C11H14N2.C11H13NO.C11H13NS.C10H13N3.C10H12N2S.C10H14.C9H8.C8H12N2.4C8H7N.2C7H6N2.2C6H5N3.C6H6.C5H6.14C5H12.C3H4N2.C3H3NO.C3H3NS.9CH4/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;2*1-10(2,3)9-12-7-5-4-6-11-8(7)13-9;1-10(2,3)9-7-5-4-6-8-9;1-2-5-9-7-3-6-8(9)4-1;1-8(2,3)7-6-9-4-5-10-7;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-6-7(8-4-1)3-5-9-6;2*1-5-2-8-4-9-6(5)3-7-1;1-2-4-6-5-3-1;1-2-4-5-3-1;14*1-5(2,3)4;3*1-2-5-3-4-1;;;;;;;;;/h4-8H,1-3H3;2*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;4-6H,1-3H3,(H,11,12,13);4-6H,1-3H3;4-8H,1-3H3;1-6H,7H2;4-6H,1-3H3;1-5H,6H2;3*1-4,6H,5H2;2*1-2,4-5H,3H2;2*1-2,4H,3H2;1-6H;1-4H,5H2;14*1-4H3;1-3H,(H,4,5);2*1-3H;9*1H4
InChIKeyIYQYPTJYIYYWPD-UHFFFAOYSA-N
MW4107.50 g/mol
LogP79.26
Rot. Bonds

About benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole

benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole (PubChem CID 158844619) has the molecular formula C260H403N31O3S3 and a molecular weight of 4107.50 g/mol. Its IUPAC name is benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole.

Molecular Properties

Compound Namebenzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
PubChem CID158844619
Molecular FormulaC260H403N31O3S3
Molecular Weight4107.50 g/mol
Exact Mass4104.15
IUPAC Namebenzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
SMILESC.C.C.C.C.C.C.C.C.C1=CCC=C1.C1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=NCc2ncncc21.C1=NCc2ncncc21.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.C1=Nc2cccnc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1ccccc1.CC(C)(C)c1cnccn1.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nc2cccnc2s1.CC(C)(C)c1nc2ncccc2[nH]1.c1c[nH]cn1.c1ccccc1.c1cocn1.c1cscn1
InChIInChI=1S/C12H14O.2C11H14N2.C11H13NO.C11H13NS.C10H13N3.C10H12N2S.C10H14.C9H8.C8H12N2.4C8H7N.2C7H6N2.2C6H5N3.C6H6.C5H6.14C5H12.C3H4N2.C3H3NO.C3H3NS.9CH4/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;2*1-10(2,3)9-12-7-5-4-6-11-8(7)13-9;1-10(2,3)9-7-5-4-6-8-9;1-2-5-9-7-3-6-8(9)4-1;1-8(2,3)7-6-9-4-5-10-7;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-6-7(8-4-1)3-5-9-6;2*1-5-2-8-4-9-6(5)3-7-1;1-2-4-6-5-3-1;1-2-4-5-3-1;14*1-5(2,3)4;3*1-2-5-3-4-1;;;;;;;;;/h4-8H,1-3H3;2*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;4-6H,1-3H3,(H,11,12,13);4-6H,1-3H3;4-8H,1-3H3;1-6H,7H2;4-6H,1-3H3;1-5H,6H2;3*1-4,6H,5H2;2*1-2,4-5H,3H2;2*1-2,4H,3H2;1-6H;1-4H,5H2;14*1-4H3;1-3H,(H,4,5);2*1-3H;9*1H4
InChIKeyIYQYPTJYIYYWPD-UHFFFAOYSA-N
XLogP79.26
TPSA446.37 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds
Heavy Atoms297
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004107.50
LogP ≤ 579.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Analyze benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole with MolForge

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Related Compounds

4-tert-butyl-2-methyl-1,3-thiazole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,2-dimethylbenzimidazole;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-4-phenyl-1,3-oxazole;2-methyl-5-phenyl-1,3-oxazole;5-methyl-1-phenyltetrazole;2-methyl-4-phenyl-1,3-thiazole;2-methyl-5-phenyl-1,3-thiazole;4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methyl]morpholine;5-methyl-3-phenyl-1H-1,2,4-triazole;2-methyl-5-(piperidin-1-ylmethyl)-1,3-thiazole;2-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;2-methyl-1,3-thiazole;4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine;4-[(2-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 157257748
2,4-dimethylfuro[3,2-c]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;2,5-dimethyl-1H-imidazole;1,4-dimethylindole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1H-pyrrolo[3,2-c]pyridine;1-methylbenzotriazole;4-methylfuro[3,2-c]pyridine;7-methylfuro[2,3-c]pyridine;2-methyl-1H-imidazole;4-methyl-1H-indazole;1-methylisoquinoline;2-methyl-3-prop-1-enylpyridine;4-methylthieno[2,3-d]pyrimidine;4-methyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 157451853
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
benzene-1,2-dicarbonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,2-bis(trifluoromethyl)benzene;5H-cyclopenta[c]pyridine;3H-indazole;isoindole-1,3-dione;4H-naphthalen-1-one;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2-phenyl-1,3-benzoxazole;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;quinazoline;1,2,3-tris(trifluoromethyl)benzene
CID 157751392
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
5-(azepan-1-ylmethyl)-2-methyl-1,3-thiazole;4-tert-butyl-2-methyl-1,3-thiazole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,2-dimethylbenzimidazole;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-4-phenyl-1,3-oxazole;2-methyl-5-phenyl-1,3-oxazole;5-methyl-1-phenyltetrazole;2-methyl-4-phenyl-1,3-thiazole;2-methyl-5-phenyl-1,3-thiazole;4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methyl]morpholine;5-methyl-3-phenyl-1H-1,2,4-triazole;2-methyl-5-(piperidin-1-ylmethyl)-1,3-thiazole;2-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;2-methyl-1,3-thiazole;4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine;4-[(2-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 158180810
1,3-benzothiazole;6-chloroimidazo[1,2-a]pyridine;5-(1,1-difluoroethyl)-1-methylpyrazole;5-(1,1-difluoroethyl)-1H-pyrazole;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;1-(3,4-dimethylphenyl)pyrazole;3,5-dimethylpyridine;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-indazole;2-methoxypyridine;3-methoxypyridine;2-methyl-1H-imidazole;bis(1-methylindazole);1-methylpyrrolo[2,3-c]pyridine;1-propylpyrazole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;2-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 158201797
CID 158239552
CID 158239552
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-pyrrol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158306259
5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;2-tert-butyl-6-chloroimidazo[1,2-b]pyridazine;2-tert-butyl-3-chloropyrazolo[1,5-a]pyrimidine;2-tert-butyl-5-chloropyrazolo[1,5-a]pyrimidine;2-tert-butyl-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine;3-tert-butyl-2-cyclopropylimidazo[1,2-b]pyridazine;2-tert-butyl-7-cyclopropylpyrazolo[1,5-a]pyrimidine;2-tert-butyl-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine;2-tert-butylimidazo[1,2-a]pyrazine;5-tert-butyl-1H-indole;3-tert-butyl-2-methylpyrazolo[1,5-a]pyrimidine;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidine;2-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;3-tert-butyl-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine
CID 158333268
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

Frequently Asked Questions

What is the IUPAC name of benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole?
The IUPAC name of benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole (CID 158844619) is benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole.
What is the SMILES notation for benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole?
The canonical SMILES for benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole is C.C.C.C.C.C.C.C.C.C1=CCC=C1.C1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=NCc2ncncc21.C1=NCc2ncncc21.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.C1=Nc2cccnc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1ccccc1.CC(C)(C)c1cnccn1.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nc2cccnc2s1.CC(C)(C)c1nc2ncccc2[nH]1.c1c[nH]cn1.c1ccccc1.c1cocn1.c1cscn1.
What is the InChIKey of benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole?
The InChIKey is IYQYPTJYIYYWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O.2C11H14N2.C11H13NO.C11H13NS.C10H13N3.C10H12N2S.C10H14.C9H8.C8H12N2.4C8H7N.2C7H6N2.2C6H5N3.C6H6.C5H6.14C5H12.C3H4N2.C3H3NO.C3H3NS.9CH4/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;2*1-10(2,3)9-12-7-5-4-6-11-8(7)13-9;1-10(2,3)9-7-5-4-6-8-9;1-2-5-9-7-3-6-8(9)4-1;1-8(2,3)7-6-9-4-5-10-7;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-6-7(8-4-1)3-5-9-6;2*1-5-2-8-4-9-6(5)3-7-1;1-2-4-6-5-3-1;1-2-4-5-3-1;14*1-5(2,3)4;3*1-2-5-3-4-1;;;;;;;;;/h4-8H,1-3H3;2*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;4-6H,1-3H3,(H,11,12,13);4-6H,1-3H3;4-8H,1-3H3;1-6H,7H2;4-6H,1-3H3;1-5H,6H2;3*1-4,6H,5H2;2*1-2,4-5H,3H2;2*1-2,4H,3H2;1-6H;1-4H,5H2;14*1-4H3;1-3H,(H,4,5);2*1-3H;9*1H4.
What are the key properties of benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole?
benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole has a molecular weight of 4107.50 g/mol, XLogP of 79.26, 0 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrazine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;tetradecakis(2,2-dimethylpropane);1H-imidazole;1H-indene;tris(3H-indole);1H-isoindole;methane;1,3-oxazole;bis(3H-pyrrolo[3,2-b]pyridine);bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole is sourced from PubChem (CID 158844619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).