cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine

C79H132N6OS — CID 161093612

IUPACcumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1CCCCC1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1
InChIInChI=1S/C10H12N2.C10H11NO.C10H11NS.C9H18.C9H12.2C8H11N.7C2H6.CH4/c3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;7*1-2;/h3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3;7*1-2H3;1H4
InChIKeyUHMPYJOOOKISLJ-UHFFFAOYSA-N
MW1214.03 g/mol
LogP27.32
Rot. Bonds7

About cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine

cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine (PubChem CID 161093612) has the molecular formula C79H132N6OS and a molecular weight of 1214.03 g/mol. Its IUPAC name is cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine.

Molecular Properties

Compound Namecumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
PubChem CID161093612
Molecular FormulaC79H132N6OS
Molecular Weight1214.03 g/mol
Exact Mass1213.02
IUPAC Namecumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1CCCCC1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1
InChIInChI=1S/C10H12N2.C10H11NO.C10H11NS.C9H18.C9H12.2C8H11N.7C2H6.CH4/c3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;7*1-2;/h3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3;7*1-2H3;1H4
InChIKeyUHMPYJOOOKISLJ-UHFFFAOYSA-N
XLogP27.32
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.03
LogP ≤ 527.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine with MolForge

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Launch Full Analysis

Related Compounds

4-(1-benzofuran-2-yl)-2-[1-[(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-1,3-thiazole
CID 166634094
1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 91159356
2-[3-[6-[[4-[3-[6-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507132
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 154939485
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-cyclopropyl-1,3,4-thiadiazole;5-tert-butyl-3-cyclopropyl-1,2,4-thiadiazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;tetrakis(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenyl-1,3-thiazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 157130984
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
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
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-cyclopropyl-1,3,4-thiadiazole;5-tert-butyl-3-cyclopropyl-1,2,4-thiadiazole;2-tert-butyl-4-cyclopropyl-1,3-thiazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-5-methyl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-5-phenyl-1,3,4-thiadiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole;5-tert-butyl-3-(trifluoromethyl)-1,2,4-thiadiazole;2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole
CID 159932616
tert-butylbenzene;bis(3,3-dimethylbutan-2-ylbenzene);2,2-dimethyl-1-phenylpropan-1-amine;2-(2,2-dimethyl-1-phenylpropyl)-1H-benzimidazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzothiazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzoxazole;2-(2,2-dimethyl-1-phenylpropyl)-3H-isoindol-1-one;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidine;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidin-2-one;2,2-dimethylpropylbenzene;2-(2,2-dimethylpropyl)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropyl)-3-(trifluoromethyl)benzene;2-[1-(2-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one;2-[1-(3-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one;2-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one
CID 160956842
1-Methoxy-4-methylbenzene;2-methyl-1,3-benzoxazole;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine
CID 161612024
5-chloro-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-1,3-benzoxazole;6-fluoro-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-1H-benzimidazole;2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-6-(trifluoromethyl)pyridine;2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-4-(trifluoromethyl)pyrimidine;4-(3-methyl-1-bicyclo[1.1.1]pentanyl)-2-(trifluoromethyl)pyrimidine;3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]bicyclo[1.1.1]pentan-1-amine
CID 163534769
(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169167561

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The IUPAC name of cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine (CID 161093612) is cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine.
What is the SMILES notation for cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The canonical SMILES for cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine is C.CC.CC.CC.CC.CC.CC.CC.CC(C)C1CCCCC1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.
What is the InChIKey of cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The InChIKey is UHMPYJOOOKISLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2.C10H11NO.C10H11NS.C9H18.C9H12.2C8H11N.7C2H6.CH4/c3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;7*1-2;/h3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3;7*1-2H3;1H4.
What are the key properties of cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine has a molecular weight of 1214.03 g/mol, XLogP of 27.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine is sourced from PubChem (CID 161093612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).