2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene

C64H61N13O2S2 — CID 159537496

IUPAC2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-c2ccc(-c3nc4nc5nc(C)[nH]c5cc4[nH]3)cn2)nc1.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)nc2c1
InChIInChI=1S/C19H15N7.C9H10N2.2C9H9NO.2C9H9NS/c1-10-3-5-13(20-8-10)14-6-4-12(9-21-14)17-24-16-7-15-18(23-11(2)22-15)26-19(16)25-17;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8/h3-9H,1-2H3,(H2,22,23,24,25,26);3-5H,1-2H3,(H,10,11);4*3-5H,1-2H3
InChIKeyMDTWADJMDQUVBD-UHFFFAOYSA-N
MW1108.41 g/mol
LogP16.47
Rot. Bonds2

About 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene

2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 159537496) has the molecular formula C64H61N13O2S2 and a molecular weight of 1108.41 g/mol. Its IUPAC name is 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene
PubChem CID159537496
Molecular FormulaC64H61N13O2S2
Molecular Weight1108.41 g/mol
Exact Mass1107.45
IUPAC Name2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-c2ccc(-c3nc4nc5nc(C)[nH]c5cc4[nH]3)cn2)nc1.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)nc2c1
InChIInChI=1S/C19H15N7.C9H10N2.2C9H9NO.2C9H9NS/c1-10-3-5-13(20-8-10)14-6-4-12(9-21-14)17-24-16-7-15-18(23-11(2)22-15)26-19(16)25-17;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8/h3-9H,1-2H3,(H2,22,23,24,25,26);3-5H,1-2H3,(H,10,11);4*3-5H,1-2H3
InChIKeyMDTWADJMDQUVBD-UHFFFAOYSA-N
XLogP16.47
TPSA202.55 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.41
LogP ≤ 516.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene 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
2,2-difluoro-7-methyl-6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazole;2-fluoro-2-methyl-6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole;1-methyl-2-propan-2-yl-5-(trifluoromethyl)benzimidazole;3-methyl-2-propan-2-yl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;3-methyl-2-propan-2-yl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzoxazole;2-propan-2-yl-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-propan-2-yl-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine
CID 157089632
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
6-chloro-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-1H-benzimidazole;1-(4-chlorophenyl)-3-methylbicyclo[1.1.1]pentane;6-fluoro-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-1H-benzimidazole;1-(1-fluoro-2-methylprop-1-enyl)-3-methylbicyclo[1.1.1]pentane;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;N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide;N-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]propanamide
CID 157459702
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
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 157769145
6-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;6-fluoro-N-[2-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine;1-methyl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzimidazole;N-[2-(4-naphthalen-2-ylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine
CID 157832980
2,5-Dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine
CID 158298930
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-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;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;2-propan-2-ylnaphthalene;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159430087
6-methyl-1H-benzimidazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;bis(5-methyl-2H-benzotriazole);6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indole;5-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-2-(trifluoromethyl)-1H-benzimidazole
CID 160297141
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-1,3-benzoxazole;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 160449291

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene (CID 159537496) is 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene is Cc1ccc(-c2ccc(-c3nc4nc5nc(C)[nH]c5cc4[nH]3)cn2)nc1.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)nc2c1.
What is the InChIKey of 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is MDTWADJMDQUVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7.C9H10N2.2C9H9NO.2C9H9NS/c1-10-3-5-13(20-8-10)14-6-4-12(9-21-14)17-24-16-7-15-18(23-11(2)22-15)26-19(16)25-17;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8/h3-9H,1-2H3,(H2,22,23,24,25,26);3-5H,1-2H3,(H,10,11);4*3-5H,1-2H3.
What are the key properties of 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene?
2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 1108.41 g/mol, XLogP of 16.47, 2 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methyl-11-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 159537496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).