tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole

C113H188N20OS3 — CID 157417324

IUPACtert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
SMILESC.C.C1=CCN=C1.C1=NCc2ncncc21.C1=NCc2ncncc21.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)c1ccccc1.CC(C)(C)c1cnccn1.CC(C)(C)c1nc2cccnc2s1.CC(C)(C)c1nncs1.c1c[nH]cn1.c1ccncc1.c1cocn1.c1cscn1
InChIInChI=1S/C10H12N2S.C10H14.C8H12N2.C7H6N2.2C6H5N3.C6H10N2S.C5H5N.8C5H12.C4H5N.C3H4N2.C3H3NO.C3H3NS.2CH4/c1-10(2,3)9-12-7-5-4-6-11-8(7)13-9;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)7-6-9-4-5-10-7;1-2-6-7(8-4-1)3-5-9-6;2*1-5-2-8-4-9-6(5)3-7-1;1-6(2,3)5-8-7-4-9-5;1-2-4-6-5-3-1;8*1-5(2,3)4;1-2-4-5-3-1;3*1-2-5-3-4-1;;/h4-6H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;1-2,4-5H,3H2;2*1-2,4H,3H2;4H,1-3H3;1-5H;8*1-4H3;1-3H,4H2;1-3H,(H,4,5);2*1-3H;2*1H4
InChIKeyBOZSXJUADUAXMS-UHFFFAOYSA-N
MW1939.09 g/mol
LogP33.37
Rot. Bonds

About tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole

tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole (PubChem CID 157417324) has the molecular formula C113H188N20OS3 and a molecular weight of 1939.09 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole.

Molecular Properties

Compound Nametert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
PubChem CID157417324
Molecular FormulaC113H188N20OS3
Molecular Weight1939.09 g/mol
Exact Mass1937.44
IUPAC Nametert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
SMILESC.C.C1=CCN=C1.C1=NCc2ncncc21.C1=NCc2ncncc21.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)c1ccccc1.CC(C)(C)c1cnccn1.CC(C)(C)c1nc2cccnc2s1.CC(C)(C)c1nncs1.c1c[nH]cn1.c1ccncc1.c1cocn1.c1cscn1
InChIInChI=1S/C10H12N2S.C10H14.C8H12N2.C7H6N2.2C6H5N3.C6H10N2S.C5H5N.8C5H12.C4H5N.C3H4N2.C3H3NO.C3H3NS.2CH4/c1-10(2,3)9-12-7-5-4-6-11-8(7)13-9;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)7-6-9-4-5-10-7;1-2-6-7(8-4-1)3-5-9-6;2*1-5-2-8-4-9-6(5)3-7-1;1-6(2,3)5-8-7-4-9-5;1-2-4-6-5-3-1;8*1-5(2,3)4;1-2-4-5-3-1;3*1-2-5-3-4-1;;/h4-6H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;1-2,4-5H,3H2;2*1-2,4H,3H2;4H,1-3H3;1-5H;8*1-4H3;1-3H,4H2;1-3H,(H,4,5);2*1-3H;2*1H4
InChIKeyBOZSXJUADUAXMS-UHFFFAOYSA-N
XLogP33.37
TPSA271.72 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001939.09
LogP ≤ 533.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Analyze tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole with MolForge

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Related Compounds

azetidine;benzene;3,3-difluoropyrrolidine;N,N-dimethylcyclohexanamine;2,6-dimethylpyridine;3,3-dimethylpyrrolidine;3-fluoropyrrolidine;bis(1H-imidazole);1-methylazetidine;methylcyclohexane;tris(1-methylimidazole);1-methylpiperazine;bis(1-methylpiperidine);bis(1-methylpyrrolidine);2-methyl-1,3-thiazole;morpholine;1,3-oxazole;piperidine;bis(pyridine);pyrrolidine;1,3-thiazole
CID 157320197
cumene;methane;2-methyl-5-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1H-imidazole;bis(2-propan-2-yl-1,3-oxazole);2-propan-2-ylpyrazine;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-2H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole
CID 161987398
2-(2,6-difluorophenyl)-5-(2-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole
CID 89650992
2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole
CID 141013614
2-[6-(1H-imidazol-2-yl)-3-pyrazin-2-yl-2-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yl-7-(1,3-thiazol-2-yl)indol-1-yl]-1,3-oxazole
CID 141050919
2-[5-(1,3-benzothiazol-2-yl)-2-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(1,3-thiazolidin-2-yl)-6-(1,3-thiazol-2-yl)-4H-pyrimidin-3-yl]-1,3-oxazole
CID 141054325
2-[1-(9H-carbazol-1-yl)-1-(1H-imidazol-2-yl)-1-(7H-purin-2-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-1,2,5-thiadiazol-1-yl]-1,3-oxazole
CID 141080147
acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene
CID 157082421
2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine;bis(4-propan-2-ylpyridazine);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 157105515
3-tert-butyl-6-methylidene-5,7-dihydrocyclopenta[c]pyridine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;3,3-dimethyl-1-(1,3-oxazol-2-yl)butan-2-one;3,3-dimethyl-1-phenylbutan-2-one;3,3-dimethyl-1-pyrazin-2-ylbutan-2-one;3,3-dimethyl-1-pyridazin-3-ylbutan-2-one;3,3-dimethyl-1-pyridin-3-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one;3,3-dimethyl-1-pyrimidin-4-ylbutan-2-one;3,3-dimethyl-1-(1,3-thiazol-2-yl)butan-2-one;3,3-dimethyl-1-(1,3-thiazol-4-yl)butan-2-one;methane
CID 157109919
3-methylpyridine;2-(2,3,3-trimethylbutan-2-yl)-1H-imidazole;2-(2,3,3-trimethylbutan-2-yl)-1,3-oxazole;2-(2,3,3-trimethylbutan-2-yl)pyrazine;3-(2,3,3-trimethylbutan-2-yl)pyridazine;4-(2,3,3-trimethylbutan-2-yl)pyridazine;2-(2,3,3-trimethylbutan-2-yl)pyridine;4-(2,3,3-trimethylbutan-2-yl)pyridine;2-(2,3,3-trimethylbutan-2-yl)pyrimidine;4-(2,3,3-trimethylbutan-2-yl)pyrimidine;2-(2,3,3-trimethylbutan-2-yl)-1,3-thiazole
CID 157170447
1,1-Dideuterioethylbenzene;2-(1,1-dideuterioethyl)-4,6-diphenylpyrimidine;4-(1,1-dideuterioethyl)-2,6-diphenylpyrimidine;2-(1,1-dideuterioethyl)pyrazine;2-(1,1-dideuterioethyl)pyridine;3-(1,1-dideuterioethyl)pyridine;4-(1,1-dideuterioethyl)pyridine;2-(1,1-dideuterioethyl)pyrimidine;4-(1,1-dideuterioethyl)pyrimidine;2-(1,1-dideuterioethyl)-1,3,4-thiadiazole;5-(1,1-dideuterioethyl)-1,2,4-thiadiazole;2-(1,1-dideuterioethyl)-1,3,5-triazine;4-(1,1-dideuterioethyl)-2,5,6-triphenylpyrimidine;4-ethyl-1,3-oxazole;3-ethyl-1,2,4-thiadiazole;4-ethyl-1,3-thiazole
CID 157175113

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole?
The IUPAC name of tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole (CID 157417324) is tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole.
What is the SMILES notation for tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole?
The canonical SMILES for tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole is C.C.C1=CCN=C1.C1=NCc2ncncc21.C1=NCc2ncncc21.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)c1ccccc1.CC(C)(C)c1cnccn1.CC(C)(C)c1nc2cccnc2s1.CC(C)(C)c1nncs1.c1c[nH]cn1.c1ccncc1.c1cocn1.c1cscn1.
What is the InChIKey of tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole?
The InChIKey is BOZSXJUADUAXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S.C10H14.C8H12N2.C7H6N2.2C6H5N3.C6H10N2S.C5H5N.8C5H12.C4H5N.C3H4N2.C3H3NO.C3H3NS.2CH4/c1-10(2,3)9-12-7-5-4-6-11-8(7)13-9;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)7-6-9-4-5-10-7;1-2-6-7(8-4-1)3-5-9-6;2*1-5-2-8-4-9-6(5)3-7-1;1-6(2,3)5-8-7-4-9-5;1-2-4-6-5-3-1;8*1-5(2,3)4;1-2-4-5-3-1;3*1-2-5-3-4-1;;/h4-6H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;1-2,4-5H,3H2;2*1-2,4H,3H2;4H,1-3H3;1-5H;8*1-4H3;1-3H,4H2;1-3H,(H,4,5);2*1-3H;2*1H4.
What are the key properties of tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole?
tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole has a molecular weight of 1939.09 g/mol, XLogP of 33.37, 0 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole is sourced from PubChem (CID 157417324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).