3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile

C23H16N6OS — CID 158426483

IUPAC3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile
SMILESCC(=O)c1cccc(C#N)c1.N#Cc1cccc(-c2csc(Nc3cnccn3)n2)c1
InChIInChI=1S/C14H9N5S.C9H7NO/c15-7-10-2-1-3-11(6-10)12-9-20-14(18-12)19-13-8-16-4-5-17-13;1-7(11)9-4-2-3-8(5-9)6-10/h1-6,8-9H,(H,17,18,19);2-5H,1H3
InChIKeyHBCNSIJDXKLZJE-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.98
Rot. Bonds4

About 3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile

3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 158426483) has the molecular formula C23H16N6OS and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile
PubChem CID158426483
Molecular FormulaC23H16N6OS
Molecular Weight424.49 g/mol
Exact Mass424.11
IUPAC Name3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile
SMILESCC(=O)c1cccc(C#N)c1.N#Cc1cccc(-c2csc(Nc3cnccn3)n2)c1
InChIInChI=1S/C14H9N5S.C9H7NO/c15-7-10-2-1-3-11(6-10)12-9-20-14(18-12)19-13-8-16-4-5-17-13;1-7(11)9-4-2-3-8(5-9)6-10/h1-6,8-9H,(H,17,18,19);2-5H,1H3
InChIKeyHBCNSIJDXKLZJE-UHFFFAOYSA-N
XLogP4.98
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211
1-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]ethanone
CID 143665651
3-cyano-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 7948158
1-[3-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338346
3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile
CID 153365704
N-[3-[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]acetamide;hydrobromide
CID 2877331
3-cyano-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 7733305
1-[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 82028259
3-cyano-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 122286155
3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 58791547
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 63990563
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 36539472

Frequently Asked Questions

What is the IUPAC name of 3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile (CID 158426483) is 3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile is CC(=O)c1cccc(C#N)c1.N#Cc1cccc(-c2csc(Nc3cnccn3)n2)c1.
What is the InChIKey of 3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is HBCNSIJDXKLZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5S.C9H7NO/c15-7-10-2-1-3-11(6-10)12-9-20-14(18-12)19-13-8-16-4-5-17-13;1-7(11)9-4-2-3-8(5-9)6-10/h1-6,8-9H,(H,17,18,19);2-5H,1H3.
What are the key properties of 3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile?
3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 424.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 158426483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).