4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile

C16H19N3S — CID 63152237

IUPAC4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile
SMILESCCN(CC)CCc1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C16H19N3S/c1-3-19(4-2)10-9-16-18-15(12-20-16)14-7-5-13(11-17)6-8-14/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyAHXAZTVQLDEOGC-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.57
Rot. Bonds6

About 4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 63152237) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID63152237
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile
SMILESCCN(CC)CCc1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C16H19N3S/c1-3-19(4-2)10-9-16-18-15(12-20-16)14-7-5-13(11-17)6-8-14/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyAHXAZTVQLDEOGC-UHFFFAOYSA-N
XLogP3.57
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile
CID 61223904
4-[2-(3-aminopentan-3-yl)-1,3-thiazol-4-yl]benzonitrile
CID 61336305
4-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 62942163
4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile
CID 17446227
4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane
CID 143433800
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 24703190
4-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63379357
3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866782
3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63990527
2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 95464853
4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile
CID 43667845
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 1497789

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile (CID 63152237) is 4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile is CCN(CC)CCc1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is AHXAZTVQLDEOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-3-19(4-2)10-9-16-18-15(12-20-16)14-7-5-13(11-17)6-8-14/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of 4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 285.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 63152237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).