2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile

C16H18FN3S — CID 133415179

IUPAC2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile
SMILESCC(C)(C)c1nc(CCNc2cccc(F)c2C#N)cs1
InChIInChI=1S/C16H18FN3S/c1-16(2,3)15-20-11(10-21-15)7-8-19-14-6-4-5-13(17)12(14)9-18/h4-6,10,19H,7-8H2,1-3H3
InChIKeyBFKBRWSQZNOZNG-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.11
Rot. Bonds4

About 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile

2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile (PubChem CID 133415179) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile
PubChem CID133415179
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile
SMILESCC(C)(C)c1nc(CCNc2cccc(F)c2C#N)cs1
InChIInChI=1S/C16H18FN3S/c1-16(2,3)15-20-11(10-21-15)7-8-19-14-6-4-5-13(17)12(14)9-18/h4-6,10,19H,7-8H2,1-3H3
InChIKeyBFKBRWSQZNOZNG-UHFFFAOYSA-N
XLogP4.11
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate
CID 8894361
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 56827347
(E)-2-(4-Phenyl-thiazol-2-yl)-3-(2-trifluoromethylsulfanyl-phenylamino)-acrylonitrile
CID 1921596
(E)-2-[4-(4-Fluoro-phenyl)-thiazol-2-yl]-3-(2-trifluoromethylsulfanyl-phenylamino)-acrylonitrile
CID 5817082
4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28781046
Cambridge id 5620354
CID 2253234
N1-(2-cyanophenyl)-N2-(2-(2-(3-fluorophenyl)thiazol-4-yl)ethyl)oxalamide
CID 7216670
N'-(2-Cyanophenyl)-N-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-YL]ethyl}ethanediamide
CID 7522147
3-Fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 51106887
N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-methylphenyl)piperidin-4-amine
CID 56702683
3-Cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide
CID 71871171
3-Cyano-4-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]benzenesulfonamide
CID 75374118

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile (CID 133415179) is 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile is CC(C)(C)c1nc(CCNc2cccc(F)c2C#N)cs1.
What is the InChIKey of 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile?
The InChIKey is BFKBRWSQZNOZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-16(2,3)15-20-11(10-21-15)7-8-19-14-6-4-5-13(17)12(14)9-18/h4-6,10,19H,7-8H2,1-3H3.
What are the key properties of 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile?
2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile has a molecular weight of 303.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 133415179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).