ethane;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

C67H110N6OS — CID 159905533

IUPACethane;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
SMILESCC.CC.CC.CC.CC.CC.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.C9H18.2C8H11N.6C2H6/c3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;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;6*1-2/h3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;8-9H,3-7H2,1-2H3;2*3-7H,1-2H3;6*1-2H3
InChIKeyNWNGAWFJJDIACH-UHFFFAOYSA-N
MW1047.72 g/mol
LogP22.85
Rot. Bonds6

About ethane;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

ethane;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 159905533) has the molecular formula C67H110N6OS and a molecular weight of 1047.72 g/mol. Its IUPAC name is ethane;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 Nameethane;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 CID159905533
Molecular FormulaC67H110N6OS
Molecular Weight1047.72 g/mol
Exact Mass1046.85
IUPAC Nameethane;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
SMILESCC.CC.CC.CC.CC.CC.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.C9H18.2C8H11N.6C2H6/c3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;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;6*1-2/h3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;8-9H,3-7H2,1-2H3;2*3-7H,1-2H3;6*1-2H3
InChIKeyNWNGAWFJJDIACH-UHFFFAOYSA-N
XLogP22.85
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.72
LogP ≤ 522.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;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
US10022387, Example 36
CID 122447543
N-(1,3-benzoxazol-2-ylmethyl)-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]pyridin-2-amine
CID 57834415
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
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

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;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 159905533) is ethane;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 ethane;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 ethane;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 CC.CC.CC.CC.CC.CC.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 ethane;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 NWNGAWFJJDIACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2.C10H11NO.C10H11NS.C9H18.2C8H11N.6C2H6/c3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;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;6*1-2/h3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;8-9H,3-7H2,1-2H3;2*3-7H,1-2H3;6*1-2H3.
What are the key properties of ethane;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?
ethane;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 1047.72 g/mol, XLogP of 22.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 159905533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).