3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole

C95H157N17OS2 — CID 158781954

IUPAC3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole
SMILESC1=CN=CC1.C1=NCc2ccccc21.C1=NCc2ncncc21.C1=NCc2ncncc21.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)c1nccs1.c1c[nH]cn1.c1cnccn1.c1cnoc1.c1cnsc1
InChIInChI=1S/C11H14N2.C8H7N.C7H11NS.2C6H5N3.8C5H12.C4H4N2.C4H5N.C3H4N2.C3H3NO.C3H3NS/c1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-2-4-8-6-9-5-7(8)3-1;1-7(2,3)6-8-4-5-9-6;2*1-5-2-8-4-9-6(5)3-7-1;8*1-5(2,3)4;1-2-6-4-3-5-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h4-7H,1-3H3,(H,12,13);1-5H,6H2;4-5H,1-3H3;2*1-2,4H,3H2;8*1-4H3;1-4H;1,3-4H,2H2;1-3H,(H,4,5);2*1-3H
InChIKeyIREQCMSVTJRZQM-UHFFFAOYSA-N
MW1617.55 g/mol
LogP27.84
Rot. Bonds

About 3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole

3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole (PubChem CID 158781954) has the molecular formula C95H157N17OS2 and a molecular weight of 1617.55 g/mol. Its IUPAC name is 3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole.

Molecular Properties

Compound Name3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole
PubChem CID158781954
Molecular FormulaC95H157N17OS2
Molecular Weight1617.55 g/mol
Exact Mass1616.22
IUPAC Name3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole
SMILESC1=CN=CC1.C1=NCc2ccccc21.C1=NCc2ncncc21.C1=NCc2ncncc21.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)c1nccs1.c1c[nH]cn1.c1cnccn1.c1cnoc1.c1cnsc1
InChIInChI=1S/C11H14N2.C8H7N.C7H11NS.2C6H5N3.8C5H12.C4H4N2.C4H5N.C3H4N2.C3H3NO.C3H3NS/c1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-2-4-8-6-9-5-7(8)3-1;1-7(2,3)6-8-4-5-9-6;2*1-5-2-8-4-9-6(5)3-7-1;8*1-5(2,3)4;1-2-6-4-3-5-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h4-7H,1-3H3,(H,12,13);1-5H,6H2;4-5H,1-3H3;2*1-2,4H,3H2;8*1-4H3;1-4H;1,3-4H,2H2;1-3H,(H,4,5);2*1-3H
InChIKeyIREQCMSVTJRZQM-UHFFFAOYSA-N
XLogP27.84
TPSA235.95 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.55
LogP ≤ 527.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole with MolForge

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Related Compounds

3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole
CID 141008274
2-methyl-1H-imidazole;5-methyl-1,2-oxazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 157166609
ethane;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157263132
1H-benzimidazole;1-benzothiophene;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine
CID 157297598
tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butylimidazole;4-tert-butylmorpholine;4-tert-butyl-1,2-oxazole;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butylpyrrolidine;1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine;4-tert-butylthiadiazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;4-tert-butylthiomorpholine;2-tert-butyltriazole;ethane;methane;7-methyl-1H-isoindole;3-methylpyridine;4-methylpyridine
CID 157461128
2-methyl-1,3-benzothiazole;1-methylimidazole;2-methylnaphthalene;3-methyl-1,2-oxazole;2-methyl-1-oxidopyridin-1-ium;2-methylpyrazine;4-methyl-1H-pyrazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;2-methyl-1,3,4-thiadiazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole
CID 157757039
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;(Z)-2-tert-butylbut-2-ene-1,4-diimine;6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;4-tert-butyl-1H-indole;5-tert-butyl-1,2-oxazole;4-tert-butyl-1H-pyrazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;4-tert-butyl-1H-pyrrolo[2,3-b]pyridine;6-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butyl-1,2-thiazole;3-tert-butylthieno[2,3-b]pyridine;3-tert-butylthieno[3,2-c]pyridine;3-propan-2-yl-1,2-oxazole
CID 157766823
3-methylcinnoline;1-methylimidazole;2-methyl-1H-imidazole;3-methyl-2H-indazole;2-methyl-1,8-naphthyridine;1-methylphthalazine;2-methylpteridine;8-methyl-7H-purine;2-methylpyrazine;3-methylpyridazine;2-methylpyrimidine;2-methylquinazoline;2-methylquinoxaline;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole
CID 157863458
ethane;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157879602
4-tert-butyl-6,8-dihydro-5H-quinolin-7-one;4-propan-2-yl-7H-cyclopenta[b]pyridine;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyrazolo[1,5-a]pyridine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;4-propan-2-ylquinoline;4-propan-2-ylthieno[2,3-b]pyridine;7-propan-2-ylthieno[3,2-b]pyridine
CID 158128308
tert-butylcyclohexane;tert-butylcyclopentane;4-tert-butylmorpholine;4-tert-butyl-1,2-oxazole;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butylpyrrolidine;1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine;4-tert-butylthiadiazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2-thiazole;4-tert-butylthiomorpholine;2-tert-butyltriazole;ethane;methane;7-methyl-1H-isoindole;3-methylpyridine;4-methylpyridine
CID 158256899
bis(2-methylpropane);5-propan-2-yl-1,2-dihydropyrazol-3-one;5-propan-2-yl-1H-imidazole;3-propan-2-yl-2H-indazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyrazolo[1,5-a]pyrimidine;2-propan-2-yl-1H-pyrrole;4-propan-2-yl-1,3-thiazole;4-propan-2-yl-2H-triazole;pyrazine;pyridine
CID 158340044

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole?
The IUPAC name of 3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole (CID 158781954) is 3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole.
What is the SMILES notation for 3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole?
The canonical SMILES for 3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole is C1=CN=CC1.C1=NCc2ccccc21.C1=NCc2ncncc21.C1=NCc2ncncc21.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)c1nccs1.c1c[nH]cn1.c1cnccn1.c1cnoc1.c1cnsc1.
What is the InChIKey of 3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole?
The InChIKey is IREQCMSVTJRZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C8H7N.C7H11NS.2C6H5N3.8C5H12.C4H4N2.C4H5N.C3H4N2.C3H3NO.C3H3NS/c1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-2-4-8-6-9-5-7(8)3-1;1-7(2,3)6-8-4-5-9-6;2*1-5-2-8-4-9-6(5)3-7-1;8*1-5(2,3)4;1-2-6-4-3-5-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h4-7H,1-3H3,(H,12,13);1-5H,6H2;4-5H,1-3H3;2*1-2,4H,3H2;8*1-4H3;1-4H;1,3-4H,2H2;1-3H,(H,4,5);2*1-3H.
What are the key properties of 3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole?
3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole has a molecular weight of 1617.55 g/mol, XLogP of 27.84, 0 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2H-indazole;2-tert-butyl-1,3-thiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrazine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole is sourced from PubChem (CID 158781954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).