2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile

C14H14FN3S — CID 133320999

IUPAC2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile
SMILESCc1nc(C)c(CCNc2ccc(F)cc2C#N)s1
InChIInChI=1S/C14H14FN3S/c1-9-14(19-10(2)18-9)5-6-17-13-4-3-12(15)7-11(13)8-16/h3-4,7,17H,5-6H2,1-2H3
InChIKeyNFJALMNRNBNAPV-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.43
Rot. Bonds4

About 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile

2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile (PubChem CID 133320999) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile
PubChem CID133320999
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile
SMILESCc1nc(C)c(CCNc2ccc(F)cc2C#N)s1
InChIInChI=1S/C14H14FN3S/c1-9-14(19-10(2)18-9)5-6-17-13-4-3-12(15)7-11(13)8-16/h3-4,7,17H,5-6H2,1-2H3
InChIKeyNFJALMNRNBNAPV-UHFFFAOYSA-N
XLogP3.43
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 82016405
5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 103702860
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 133320992
5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
CID 115657623
2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile
CID 82016482
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
CID 63674799
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile
CID 115656896
2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
CID 114132699

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile (CID 133320999) is 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile is Cc1nc(C)c(CCNc2ccc(F)cc2C#N)s1.
What is the InChIKey of 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile?
The InChIKey is NFJALMNRNBNAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-9-14(19-10(2)18-9)5-6-17-13-4-3-12(15)7-11(13)8-16/h3-4,7,17H,5-6H2,1-2H3.
What are the key properties of 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile?
2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile has a molecular weight of 275.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 133320999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).