3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile

C13H12FN3S — CID 102815682

IUPAC3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile
SMILESCCc1nc(Nc2cc(F)cc(C#N)c2)sc1C
InChIInChI=1S/C13H12FN3S/c1-3-12-8(2)18-13(17-12)16-11-5-9(7-15)4-10(14)6-11/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyLQNAMYUMEAOYLN-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.77
Rot. Bonds3

About 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile

3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile (PubChem CID 102815682) has the molecular formula C13H12FN3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile
PubChem CID102815682
Molecular FormulaC13H12FN3S
Molecular Weight261.32 g/mol
Exact Mass261.07
IUPAC Name3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile
SMILESCCc1nc(Nc2cc(F)cc(C#N)c2)sc1C
InChIInChI=1S/C13H12FN3S/c1-3-12-8(2)18-13(17-12)16-11-5-9(7-15)4-10(14)6-11/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyLQNAMYUMEAOYLN-UHFFFAOYSA-N
XLogP3.77
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-3-methylbenzonitrile
CID 54954001
2-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 62947656
3-(2,6-diethylanilino)-5-fluorobenzonitrile
CID 102814879
6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]pyridine-2-carbonitrile
CID 64594711
2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 114880753
3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 102815375
3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile
CID 102816970
3-[2-(ethylamino)ethylamino]-5-fluorobenzonitrile
CID 102818911
3-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-5-fluorobenzonitrile
CID 66423334
2-(3,5-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306662
3-fluoro-5-(2-methylsulfanylanilino)benzonitrile
CID 107644883
3-fluoro-5-(isoquinolin-8-ylamino)benzonitrile
CID 102816923

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile?
The IUPAC name of 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile (CID 102815682) is 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile is CCc1nc(Nc2cc(F)cc(C#N)c2)sc1C.
What is the InChIKey of 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile?
The InChIKey is LQNAMYUMEAOYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-3-12-8(2)18-13(17-12)16-11-5-9(7-15)4-10(14)6-11/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile?
3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile has a molecular weight of 261.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 102815682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).