cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole

C89H112N12O3S2 — CID 159652902

IUPACcumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccno1.CC(C)c1cn2c(n1)sc1ccccc12.CC(C)c1cn[nH]c1.CC(C)c1cncs1.CC(C)c1ncn[nH]1.CC(C)c1ncno1.CC(C)c1noc2c1CCc1ccccc1-2
InChIInChI=1S/C14H15NO.2C13H14.C12H12N2S.C9H12.C6H10N2.C6H9NO.C6H9NS.C5H9N3.C5H8N2O/c1-9(2)13-12-8-7-10-5-3-4-6-11(10)14(12)16-15-13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-8(2)9-7-14-10-5-3-4-6-11(10)15-12(14)13-9;1-8(2)9-6-4-3-5-7-9;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-7-4-8-6;2*1-4(2)5-6-3-7-8-5/h3-6,9H,7-8H2,1-2H3;2*3-10H,1-2H3;3-8H,1-2H3;3-8H,1-2H3;3-5H,1-2H3,(H,7,8);2*3-5H,1-2H3;3-4H,1-2H3,(H,6,7,8);3-4H,1-2H3
InChIKeyMRUMDDMLPCTKLI-UHFFFAOYSA-N
MW1462.09 g/mol
LogP25.69
Rot. Bonds10

About cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole

cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 159652902) has the molecular formula C89H112N12O3S2 and a molecular weight of 1462.09 g/mol. Its IUPAC name is cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Namecumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole
PubChem CID159652902
Molecular FormulaC89H112N12O3S2
Molecular Weight1462.09 g/mol
Exact Mass1460.84
IUPAC Namecumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccno1.CC(C)c1cn2c(n1)sc1ccccc12.CC(C)c1cn[nH]c1.CC(C)c1cncs1.CC(C)c1ncn[nH]1.CC(C)c1ncno1.CC(C)c1noc2c1CCc1ccccc1-2
InChIInChI=1S/C14H15NO.2C13H14.C12H12N2S.C9H12.C6H10N2.C6H9NO.C6H9NS.C5H9N3.C5H8N2O/c1-9(2)13-12-8-7-10-5-3-4-6-11(10)14(12)16-15-13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-8(2)9-7-14-10-5-3-4-6-11(10)15-12(14)13-9;1-8(2)9-6-4-3-5-7-9;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-7-4-8-6;2*1-4(2)5-6-3-7-8-5/h3-6,9H,7-8H2,1-2H3;2*3-10H,1-2H3;3-8H,1-2H3;3-8H,1-2H3;3-5H,1-2H3,(H,7,8);2*3-5H,1-2H3;3-4H,1-2H3,(H,6,7,8);3-4H,1-2H3
InChIKeyMRUMDDMLPCTKLI-UHFFFAOYSA-N
XLogP25.69
TPSA191.42 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.09
LogP ≤ 525.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-2,1-benzoxazole;5-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2-methylimidazo[1,2-a]pyridine;5-tert-butyl-6-methylimidazo[2,1-b][1,3]thiazole;4-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-4H-thieno[3,2-b]pyrrole;5-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;decakis(2,2-dimethylpropane);ethane;imidazo[1,5-a]pyridine;tris(1H-indene);3H-indole;indolizine;1H-isoindole;2-methyl-3H-indole;bis(pyrazolo[1,5-a]pyridine)
CID 157130056
6-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,2-benzoxazole;2-tert-butylimidazo[1,2-a]pyrimidine;2-tert-butyl-1H-imidazo[4,5-b]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indazole;5-tert-butyl-1H-indole;6-tert-butylquinoxaline;2-tert-butyl-4H-thieno[2,3-b]pyrrole;2-tert-butyl-4H-thieno[2,3-c]pyrrole;5-tert-butyl-1H-thieno[3,2-d]pyrazole
CID 157524323
7-methyl-3H-benzo[e]indazole;3-methyl-2H-benzo[g]indazole;3-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole;3-methyl-4,5-dihydrobenzo[g][2,1]benzoxazole;3-methyl-4,5-dihydro-2H-benzo[g]indazole;3-methyl-4,5-dihydropyrazolo[1,5-a]quinoline;2-methylimidazo[2,1-b][1,3]benzothiazole;3-methyltriazolo[1,5-a]quinazoline;3-methyltriazolo[1,5-a]quinoline
CID 157717962
6-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,2-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indazole;5-tert-butyl-1H-indole;6-tert-butylquinoxaline
CID 158005789
2-tert-butylimidazo[1,2-a]pyridine-6-carboxamide;6-tert-butyl-3H-indole;5-tert-butyl-4-methyl-2-pyridin-4-yl-1,3-thiazole;6-tert-butylnaphthalen-2-ol;6-tert-butyl-1H-naphthalen-2-one;4-(3-tert-butylphenyl)-1H-pyrazole;4-(4-tert-butylphenyl)pyridine;4-(4-tert-butyl-5-phenyltriazol-1-yl)-1,2,5-oxadiazol-3-amine;5-tert-butyl-2-pyridin-3-yl-1,3-thiazole;4-(5-tert-butyl-2H-pyrrol-3-yl)pyridine
CID 158569870
3-tert-butyl-2,1-benzoxazole;5-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2-methylimidazo[1,2-a]pyridine;5-tert-butyl-6-methylimidazo[2,1-b][1,3]thiazole;4-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-4H-thieno[3,2-b]pyrrole;5-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;dodecakis(2,2-dimethylpropane);ethane;imidazo[1,5-a]pyridine;tris(1H-indene);3H-indole;indolizine;1H-isoindole;2-methyl-3H-indole;bis(pyrazolo[1,5-a]pyridine);quinoline
CID 159097607
3-tert-butyl-2,1-benzoxazole;5-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2-methylimidazo[1,2-a]pyridine;5-tert-butyl-6-methylimidazo[2,1-b][1,3]thiazole;4-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-4H-thieno[3,2-b]pyrrole;5-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;dodecakis(2,2-dimethylpropane);ethane;bis(imidazo[1,5-a]pyridine);bis(1H-indene);3H-indole;bis(1H-isoindole);2-methyl-3H-indole;bis(pyrazolo[1,5-a]pyridine);quinoline
CID 159169342
4,6a-dihydro-3aH-thieno[2,3-c]pyrrole;1,2-benzoxazole;imidazo[1,2-a]pyrazine;imidazo[1,5-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,5-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,5-b]pyridazine;imidazo[1,2-c]pyrimidine;imidazo[1,5-c]pyrimidine;1H-indazole;3H-indazole;1H-indole;pyrazolo[1,5-a]pyrazine;pyrazolo[1,5-a]pyridine;pyrazolo[1,5-a]pyrimidine;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;3H-pyrazolo[3,4-b]pyridine;3H-pyrazolo[4,3-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;3H-pyrazolo[3,4-c]pyridine;3H-pyrazolo[4,3-c]pyridine;pyrazolo[1,5-c]pyrimidine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine
CID 159559036
2-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;8-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine
CID 160092800
6-tert-butyl-1H-benzimidazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butyl-1,6-naphthyridine;2-tert-butyl-1,7-naphthyridine;3-tert-butyl-1,6-naphthyridine;3-tert-butyl-1,7-naphthyridine;3-tert-butyl-2,6-naphthyridine;3-tert-butyl-2,7-naphthyridine;6-tert-butyl-1,7-naphthyridine;7-tert-butyl-1,6-naphthyridine;2-tert-butylquinazoline;7-tert-butylquinazoline;6-methylquinazoline
CID 160211399
1-methyl-10-(2-propan-2-yl-1H-imidazol-5-yl)-5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-c]pyrazole;3-methyl-5-(2-propan-2-yl-1H-imidazol-5-yl)-10-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]imidazole;10-(2-propan-2-yl-1H-imidazol-5-yl)-5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d][1,2]oxazole;10-(2-propan-2-yl-1H-imidazol-5-yl)-5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d][1,2]thiazole;10-(2-propan-2-yl-1H-imidazol-5-yl)-5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d][1,3]thiazole;2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole
CID 160291951
2-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-2,3-dihydroisoindol-1-one;3-tert-butyl-2H-indazole;6-tert-butylisoquinoline;3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;8-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;methane;methyl 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 160362960

Frequently Asked Questions

What is the IUPAC name of cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole (CID 159652902) is cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccno1.CC(C)c1cn2c(n1)sc1ccccc12.CC(C)c1cn[nH]c1.CC(C)c1cncs1.CC(C)c1ncn[nH]1.CC(C)c1ncno1.CC(C)c1noc2c1CCc1ccccc1-2.
What is the InChIKey of cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is MRUMDDMLPCTKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO.2C13H14.C12H12N2S.C9H12.C6H10N2.C6H9NO.C6H9NS.C5H9N3.C5H8N2O/c1-9(2)13-12-8-7-10-5-3-4-6-11(10)14(12)16-15-13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-8(2)9-7-14-10-5-3-4-6-11(10)15-12(14)13-9;1-8(2)9-6-4-3-5-7-9;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-7-4-8-6;2*1-4(2)5-6-3-7-8-5/h3-6,9H,7-8H2,1-2H3;2*3-10H,1-2H3;3-8H,1-2H3;3-8H,1-2H3;3-5H,1-2H3,(H,7,8);2*3-5H,1-2H3;3-4H,1-2H3,(H,6,7,8);3-4H,1-2H3.
What are the key properties of cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole?
cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 1462.09 g/mol, XLogP of 25.69, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;3-propan-2-yl-4,5-dihydrobenzo[g][1,2]benzoxazole;2-propan-2-ylimidazo[2,1-b][1,3]benzothiazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;5-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 159652902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).