N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide

C23H20N6O2S — CID 108755100

IUPACN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NC(=O)c3ccc4nc(C)c(C)nc4c3)sc2c1
InChIInChI=1S/C23H20N6O2S/c1-12-9-21(29(28-12)23-26-18-8-6-16(31-4)11-20(18)32-23)27-22(30)15-5-7-17-19(10-15)25-14(3)13(2)24-17/h5-11H,1-4H3,(H,27,30)
InChIKeyWMJKCOLJVFNWET-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.61
Rot. Bonds4

About N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide

N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide (PubChem CID 108755100) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide
PubChem CID108755100
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC NameN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NC(=O)c3ccc4nc(C)c(C)nc4c3)sc2c1
InChIInChI=1S/C23H20N6O2S/c1-12-9-21(29(28-12)23-26-18-8-6-16(31-4)11-20(18)32-23)27-22(30)15-5-7-17-19(10-15)25-14(3)13(2)24-17/h5-11H,1-4H3,(H,27,30)
InChIKeyWMJKCOLJVFNWET-UHFFFAOYSA-N
XLogP4.61
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(dimethylamino)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 27378409
2-fluoro-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 27378406
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-phenylimidazo[1,2-a]pyridine-7-carboxamide
CID 108810627
4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide
CID 108731585
2-chloro-6-fluoro-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 108731525
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
CID 27378401
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
CID 108731523
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine
CID 108773455
(Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 108755058
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(4-methylphenoxy)propanamide
CID 108811254
1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea
CID 108781258
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide
CID 108755088

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide?
The IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide (CID 108755100) is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide.
What is the SMILES notation for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide?
The canonical SMILES for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide is COc1ccc2nc(-n3nc(C)cc3NC(=O)c3ccc4nc(C)c(C)nc4c3)sc2c1.
What is the InChIKey of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide?
The InChIKey is WMJKCOLJVFNWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-12-9-21(29(28-12)23-26-18-8-6-16(31-4)11-20(18)32-23)27-22(30)15-5-7-17-19(10-15)25-14(3)13(2)24-17/h5-11H,1-4H3,(H,27,30).
What are the key properties of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide?
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide is sourced from PubChem (CID 108755100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).