3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile

C14H14FN3S — CID 106045301

IUPAC3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile
SMILESCc1nc(CCNCc2cc(F)cc(C#N)c2)cs1
InChIInChI=1S/C14H14FN3S/c1-10-18-14(9-19-10)2-3-17-8-12-4-11(7-16)5-13(15)6-12/h4-6,9,17H,2-3,8H2,1H3
InChIKeyYCVNZMHLIKSLKU-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.79
Rot. Bonds5

About 3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile

3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile (PubChem CID 106045301) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile
PubChem CID106045301
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile
SMILESCc1nc(CCNCc2cc(F)cc(C#N)c2)cs1
InChIInChI=1S/C14H14FN3S/c1-10-18-14(9-19-10)2-3-17-8-12-4-11(7-16)5-13(15)6-12/h4-6,9,17H,2-3,8H2,1H3
InChIKeyYCVNZMHLIKSLKU-UHFFFAOYSA-N
XLogP2.79
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile 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

3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417301
[4-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]phenyl]methanol
CID 106044942
3-fluoro-5-[(octylamino)methyl]benzonitrile
CID 115567687
4-[2-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]-1,3-thiazol-2-amine
CID 65485633
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 102609539
3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 106261671
2,2-difluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 106045224
2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 60760021
1-(4-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanol
CID 106045212
3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile
CID 115406565
2,6-difluoro-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol
CID 79832344
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106045046

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile (CID 106045301) is 3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile is Cc1nc(CCNCc2cc(F)cc(C#N)c2)cs1.
What is the InChIKey of 3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile?
The InChIKey is YCVNZMHLIKSLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-10-18-14(9-19-10)2-3-17-8-12-4-11(7-16)5-13(15)6-12/h4-6,9,17H,2-3,8H2,1H3.
What are the key properties of 3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile?
3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile has a molecular weight of 275.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 106045301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).