cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine

C110H193N7OS — CID 157055442

IUPACcumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1=CCCCC1.CC(C)C1C=CCCC1.CC(C)C1CC=CCC1.CC(C)C1CCCCC1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1
InChIInChI=1S/C10H12N2.C10H11NO.C10H11NS.C9H18.3C9H16.C9H12.C8H11N.C7H10N2.10C2H6/c3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;5*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-3-5-8-9-7;10*1-2/h3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;8-9H,3-7H2,1-2H3;6,8H,3-5,7H2,1-2H3;4,6,8-9H,3,5,7H2,1-2H3;3-4,8-9H,5-7H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;10*1-2H3
InChIKeyAARWJIMBRUMKEZ-UHFFFAOYSA-N
MW1661.87 g/mol
LogP38.30
Rot. Bonds10

About cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine

cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine (PubChem CID 157055442) has the molecular formula C110H193N7OS and a molecular weight of 1661.87 g/mol. Its IUPAC name is cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine.

Molecular Properties

Compound Namecumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine
PubChem CID157055442
Molecular FormulaC110H193N7OS
Molecular Weight1661.87 g/mol
Exact Mass1660.50
IUPAC Namecumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1=CCCCC1.CC(C)C1C=CCCC1.CC(C)C1CC=CCC1.CC(C)C1CCCCC1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1
InChIInChI=1S/C10H12N2.C10H11NO.C10H11NS.C9H18.3C9H16.C9H12.C8H11N.C7H10N2.10C2H6/c3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;5*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-3-5-8-9-7;10*1-2/h3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;8-9H,3-7H2,1-2H3;6,8H,3-5,7H2,1-2H3;4,6,8-9H,3,5,7H2,1-2H3;3-4,8-9H,5-7H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;10*1-2H3
InChIKeyAARWJIMBRUMKEZ-UHFFFAOYSA-N
XLogP38.30
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001661.87
LogP ≤ 538.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine with MolForge

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Launch Full Analysis

Related Compounds

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
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
3-bromo-5-tert-butyl-1,2,4-thiadiazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butyl-3-chloro-1,2,4-thiadiazole;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;5-tert-butyl-2-cyclopropyl-1,3-thiazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyl-5-methyl-4-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-5-phenyl-1,3,4-thiadiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;5-tert-butyl-1,2,4-thiadiazole;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 157884927
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
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;bis(2-tert-butyl-4,5-dimethyl-1,3-thiazole);bis(2-tert-butyl-5-methyl-1,3,4-thiadiazole);tetrakis(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 161707320
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(1,3-benzoxazol-2-ylmethyl)-5-methylthiophene-2-carboxamide
CID 169552600
1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 67488014
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine
CID 68751654
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
CID 70103853
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
CID 87395293

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine?
The IUPAC name of cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine (CID 157055442) is cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine.
What is the SMILES notation for cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine?
The canonical SMILES for cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1=CCCCC1.CC(C)C1C=CCCC1.CC(C)C1CC=CCC1.CC(C)C1CCCCC1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.
What is the InChIKey of cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine?
The InChIKey is AARWJIMBRUMKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2.C10H11NO.C10H11NS.C9H18.3C9H16.C9H12.C8H11N.C7H10N2.10C2H6/c3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;5*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-3-5-8-9-7;10*1-2/h3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;8-9H,3-7H2,1-2H3;6,8H,3-5,7H2,1-2H3;4,6,8-9H,3,5,7H2,1-2H3;3-4,8-9H,5-7H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;10*1-2H3.
What are the key properties of cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine?
cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine has a molecular weight of 1661.87 g/mol, XLogP of 38.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine is sourced from PubChem (CID 157055442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).