N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide

C30H22N4OS — CID 43853093

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide
SMILESCc1ccc2sc(NC(=O)c3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)nc2c1C
InChIInChI=1S/C30H22N4OS/c1-18-13-16-25-26(19(18)2)33-30(36-25)34-29(35)22-14-15-23-24(17-22)32-28(21-11-7-4-8-12-21)27(31-23)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,33,34,35)
InChIKeyJNCYIQRSQBBHMO-UHFFFAOYSA-N
MW486.60 g/mol
LogP7.44
Rot. Bonds4

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide (PubChem CID 43853093) has the molecular formula C30H22N4OS and a molecular weight of 486.60 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide
PubChem CID43853093
Molecular FormulaC30H22N4OS
Molecular Weight486.60 g/mol
Exact Mass486.15
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide
SMILESCc1ccc2sc(NC(=O)c3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)nc2c1C
InChIInChI=1S/C30H22N4OS/c1-18-13-16-25-26(19(18)2)33-30(36-25)34-29(35)22-14-15-23-24(17-22)32-28(21-11-7-4-8-12-21)27(31-23)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,33,34,35)
InChIKeyJNCYIQRSQBBHMO-UHFFFAOYSA-N
XLogP7.44
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 3329681
3-(dimethylamino)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 121082978
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 3386091
N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 5262009
3,4-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 868794
3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3483911
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N'-(4-methylbenzoyl)-2,3-diphenylquinoxaline-6-carbohydrazide
CID 5261928
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 735318
N-(4-methyl-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 8840391
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3,4-dimethylbenzamide
CID 5048055
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 5139354

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide (CID 43853093) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide is Cc1ccc2sc(NC(=O)c3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide?
The InChIKey is JNCYIQRSQBBHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4OS/c1-18-13-16-25-26(19(18)2)33-30(36-25)34-29(35)22-14-15-23-24(17-22)32-28(21-11-7-4-8-12-21)27(31-23)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,33,34,35).
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide is sourced from PubChem (CID 43853093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).