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

C14H14ClN3S — CID 102664604

IUPAC3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
SMILESCc1csc(C(C)NCc2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C14H14ClN3S/c1-9-8-19-14(18-9)10(2)17-7-12-4-3-11(6-16)5-13(12)15/h3-5,8,10,17H,7H2,1-2H3
InChIKeyHIQGPHXNAHYKPX-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.83
Rot. Bonds4

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

3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile (PubChem CID 102664604) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
PubChem CID102664604
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
SMILESCc1csc(C(C)NCc2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C14H14ClN3S/c1-9-8-19-14(18-9)10(2)17-7-12-4-3-11(6-16)5-13(12)15/h3-5,8,10,17H,7H2,1-2H3
InChIKeyHIQGPHXNAHYKPX-UHFFFAOYSA-N
XLogP3.83
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-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-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile
CID 102664197
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
3-chloro-N'-hydroxy-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 102667263
N-[(4-chlorothiophen-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 79427265
3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile
CID 102676337
3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile
CID 75521460
4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile
CID 124514327
4-fluoro-3-[[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
CID 122159261
N-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63096277
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 102664293

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile (CID 102664604) is 3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile is Cc1csc(C(C)NCc2ccc(C#N)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
The InChIKey is HIQGPHXNAHYKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-9-8-19-14(18-9)10(2)17-7-12-4-3-11(6-16)5-13(12)15/h3-5,8,10,17H,7H2,1-2H3.
What are the key properties of 3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile has a molecular weight of 291.81 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 102664604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).