2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline

C43H39N7OS — CID 159505028

IUPAC2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline
SMILESCc1ccc2ccccc2n1.Cc1cnc2ccccc2n1.Cc1nc2ccccc2[nH]1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1
InChIInChI=1S/C10H9N.C9H8N2.C8H8N2.C8H7NO.C8H7NS/c1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-6-10-8-4-2-3-5-9(8)11-7;3*1-6-9-7-4-2-3-5-8(7)10-6/h2-7H,1H3;2-6H,1H3;2-5H,1H3,(H,9,10);2*2-5H,1H3
InChIKeyLZWLIQKSKAREAV-UHFFFAOYSA-N
MW701.90 g/mol
LogP11.09
Rot. Bonds

About 2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline

2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline (PubChem CID 159505028) has the molecular formula C43H39N7OS and a molecular weight of 701.90 g/mol. Its IUPAC name is 2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline.

Molecular Properties

Compound Name2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline
PubChem CID159505028
Molecular FormulaC43H39N7OS
Molecular Weight701.90 g/mol
Exact Mass701.29
IUPAC Name2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline
SMILESCc1ccc2ccccc2n1.Cc1cnc2ccccc2n1.Cc1nc2ccccc2[nH]1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1
InChIInChI=1S/C10H9N.C9H8N2.C8H8N2.C8H7NO.C8H7NS/c1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-6-10-8-4-2-3-5-9(8)11-7;3*1-6-9-7-4-2-3-5-8(7)10-6/h2-7H,1H3;2-6H,1H3;2-5H,1H3,(H,9,10);2*2-5H,1H3
InChIKeyLZWLIQKSKAREAV-UHFFFAOYSA-N
XLogP11.09
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.90
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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;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
1-cyclopentyl-3-propan-2-ylbenzene;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;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[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 161044231
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-5-phenylquinazolin-4-amine;N-(1,3-benzoxazol-2-ylmethyl)-2-methyl-5-phenylquinazolin-4-amine;2-chloro-5-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2-chloro-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;5-(3-fluorophenyl)-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2-methyl-5-phenyl-N-(pyrimidin-2-ylmethyl)quinazolin-4-amine;2-pyridin-3-yl-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 161553575
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
2-[2-(5-phenylfuran-2-yl)-1H-benzimidazol-4-yl]-[1,3]thiazolo[5,4-c]pyridine
CID 25050939
2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole
CID 54444556
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline?
The IUPAC name of 2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline (CID 159505028) is 2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline.
What is the SMILES notation for 2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline?
The canonical SMILES for 2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline is Cc1ccc2ccccc2n1.Cc1cnc2ccccc2n1.Cc1nc2ccccc2[nH]1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.
What is the InChIKey of 2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline?
The InChIKey is LZWLIQKSKAREAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C9H8N2.C8H8N2.C8H7NO.C8H7NS/c1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-6-10-8-4-2-3-5-9(8)11-7;3*1-6-9-7-4-2-3-5-8(7)10-6/h2-7H,1H3;2-6H,1H3;2-5H,1H3,(H,9,10);2*2-5H,1H3.
What are the key properties of 2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline?
2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline has a molecular weight of 701.90 g/mol, XLogP of 11.09, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylquinoline;2-methylquinoxaline is sourced from PubChem (CID 159505028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).