5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile

C20H18N6OS — CID 25123465

IUPAC5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile
SMILESCOc1cccc(Nc2nn(-c3nc4cc(C)c(C)cc4s3)c(N)c2C#N)c1
InChIInChI=1S/C20H18N6OS/c1-11-7-16-17(8-12(11)2)28-20(24-16)26-18(22)15(10-21)19(25-26)23-13-5-4-6-14(9-13)27-3/h4-9H,22H2,1-3H3,(H,23,25)
InChIKeyAOQNOCFEOBHTMJ-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.30
Rot. Bonds4

About 5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile

5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile (PubChem CID 25123465) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile
PubChem CID25123465
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile
SMILESCOc1cccc(Nc2nn(-c3nc4cc(C)c(C)cc4s3)c(N)c2C#N)c1
InChIInChI=1S/C20H18N6OS/c1-11-7-16-17(8-12(11)2)28-20(24-16)26-18(22)15(10-21)19(25-26)23-13-5-4-6-14(9-13)27-3/h4-9H,22H2,1-3H3,(H,23,25)
InChIKeyAOQNOCFEOBHTMJ-UHFFFAOYSA-N
XLogP4.30
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-methoxyanilino)pyrazine-2-carbonitrile
CID 62685033
4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 7718759
5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile
CID 3782110
5-methoxy-N-(3-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7489943
2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-amine
CID 82192583
2-(3-methoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383534
6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine
CID 3133244
2-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)-5-methylpyrazol-3-amine
CID 2421626
5-amino-1-benzyl-3-(4-methoxyanilino)pyrazole-4-carbonitrile;benzylhydrazine;dihydrochloride
CID 19610638
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148258
1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile
CID 143927348
propan-2-yl 3-(3-methoxyanilino)-6,7-dimethylquinoxaline-2-carboxylate
CID 50765326

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile (CID 25123465) is 5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile is COc1cccc(Nc2nn(-c3nc4cc(C)c(C)cc4s3)c(N)c2C#N)c1.
What is the InChIKey of 5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile?
The InChIKey is AOQNOCFEOBHTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-11-7-16-17(8-12(11)2)28-20(24-16)26-18(22)15(10-21)19(25-26)23-13-5-4-6-14(9-13)27-3/h4-9H,22H2,1-3H3,(H,23,25).
What are the key properties of 5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile?
5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile has a molecular weight of 390.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile is sourced from PubChem (CID 25123465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).