2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline

C48H49N7OS — CID 161227969

IUPAC2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline
SMILESCc1ccc2ccc(C)nc2c1.Cc1ccc2cnc(C)nc2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)nc2c1
InChIInChI=1S/C11H11N.C10H10N2.C9H10N2.C9H9NO.C9H9NS/c1-8-3-5-10-6-4-9(2)12-11(10)7-8;1-7-3-4-9-6-11-8(2)12-10(9)5-7;1-6-3-4-8-9(5-6)11-7(2)10-8;2*1-6-3-4-9-8(5-6)10-7(2)11-9/h3-7H,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,10,11);2*3-5H,1-2H3
InChIKeyUYJISHIPOQJNOH-UHFFFAOYSA-N
MW772.04 g/mol
LogP12.64
Rot. Bonds

About 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline

2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline (PubChem CID 161227969) has the molecular formula C48H49N7OS and a molecular weight of 772.04 g/mol. Its IUPAC name is 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline.

Molecular Properties

Compound Name2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline
PubChem CID161227969
Molecular FormulaC48H49N7OS
Molecular Weight772.04 g/mol
Exact Mass771.37
IUPAC Name2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline
SMILESCc1ccc2ccc(C)nc2c1.Cc1ccc2cnc(C)nc2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)nc2c1
InChIInChI=1S/C11H11N.C10H10N2.C9H10N2.C9H9NO.C9H9NS/c1-8-3-5-10-6-4-9(2)12-11(10)7-8;1-7-3-4-9-6-11-8(2)12-10(9)5-7;1-6-3-4-8-9(5-6)11-7(2)10-8;2*1-6-3-4-9-8(5-6)10-7(2)11-9/h3-7H,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,10,11);2*3-5H,1-2H3
InChIKeyUYJISHIPOQJNOH-UHFFFAOYSA-N
XLogP12.64
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.04
LogP ≤ 512.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline?
The IUPAC name of 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline (CID 161227969) is 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline.
What is the SMILES notation for 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline?
The canonical SMILES for 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline is Cc1ccc2ccc(C)nc2c1.Cc1ccc2cnc(C)nc2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)nc2c1.
What is the InChIKey of 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline?
The InChIKey is UYJISHIPOQJNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N.C10H10N2.C9H10N2.C9H9NO.C9H9NS/c1-8-3-5-10-6-4-9(2)12-11(10)7-8;1-7-3-4-9-6-11-8(2)12-10(9)5-7;1-6-3-4-8-9(5-6)11-7(2)10-8;2*1-6-3-4-9-8(5-6)10-7(2)11-9/h3-7H,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,10,11);2*3-5H,1-2H3.
What are the key properties of 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline?
2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline has a molecular weight of 772.04 g/mol, XLogP of 12.64, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzoxazole;2,7-dimethylquinazoline;2,7-dimethylquinoline is sourced from PubChem (CID 161227969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).