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

C21H18N6OS — CID 108773455

IUPACN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine
SMILESCOc1ccc2nc(-n3nc(C)cc3Nc3nc4ccccc4nc3C)sc2c1
InChIInChI=1S/C21H18N6OS/c1-12-10-19(25-20-13(2)22-15-6-4-5-7-16(15)23-20)27(26-12)21-24-17-9-8-14(28-3)11-18(17)29-21/h4-11H,1-3H3,(H,23,25)
InChIKeyHKRUJVLUDKAPGB-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.79
Rot. Bonds4

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

N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine (PubChem CID 108773455) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine.

Molecular Properties

Compound NameN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine
PubChem CID108773455
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC NameN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine
SMILESCOc1ccc2nc(-n3nc(C)cc3Nc3nc4ccccc4nc3C)sc2c1
InChIInChI=1S/C21H18N6OS/c1-12-10-19(25-20-13(2)22-15-6-4-5-7-16(15)23-20)27(26-12)21-24-17-9-8-14(28-3)11-18(17)29-21/h4-11H,1-3H3,(H,23,25)
InChIKeyHKRUJVLUDKAPGB-UHFFFAOYSA-N
XLogP4.79
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)-5-methylpyrazol-3-amine
CID 2421626
2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-amine
CID 82192583
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108755100
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide
CID 108781240
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]-4-naphthalen-2-yloxybutanamide
CID 108755088
2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide
CID 108781239
4-(dimethylamino)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 27378409
(Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 108755058
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]adamantane-1-carboxamide
CID 108731523
2-chloro-6-fluoro-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 108731525

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine?
The IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine (CID 108773455) is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine.
What is the SMILES notation for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine?
The canonical SMILES for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine is COc1ccc2nc(-n3nc(C)cc3Nc3nc4ccccc4nc3C)sc2c1.
What is the InChIKey of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine?
The InChIKey is HKRUJVLUDKAPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-12-10-19(25-20-13(2)22-15-6-4-5-7-16(15)23-20)27(26-12)21-24-17-9-8-14(28-3)11-18(17)29-21/h4-11H,1-3H3,(H,23,25).
What are the key properties of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine?
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine has a molecular weight of 402.48 g/mol, XLogP of 4.79, 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]-3-methylquinoxalin-2-amine is sourced from PubChem (CID 108773455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).