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

C13H12FN3S — CID 82016405

IUPAC5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
SMILESCc1ncsc1CCNc1ccc(F)cc1C#N
InChIInChI=1S/C13H12FN3S/c1-9-13(18-8-17-9)4-5-16-12-3-2-11(14)6-10(12)7-15/h2-3,6,8,16H,4-5H2,1H3
InChIKeyNWZRPHGLYJTRQH-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.12
Rot. Bonds4

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

5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile (PubChem CID 82016405) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
PubChem CID82016405
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
SMILESCc1ncsc1CCNc1ccc(F)cc1C#N
InChIInChI=1S/C13H12FN3S/c1-9-13(18-8-17-9)4-5-16-12-3-2-11(14)6-10(12)7-15/h2-3,6,8,16H,4-5H2,1H3
InChIKeyNWZRPHGLYJTRQH-UHFFFAOYSA-N
XLogP3.12
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile
CID 133320999
4-methyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 62104295
5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 103702860
5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile
CID 63836383
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 62809929
4-fluoro-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzenesulfonamide
CID 110718479
5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
CID 115657623
2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 62072016
5-fluoro-2-(2-phenoxyethylamino)benzonitrile
CID 63674810
5-fluoro-2-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 63674295
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile (CID 82016405) is 5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile is Cc1ncsc1CCNc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile?
The InChIKey is NWZRPHGLYJTRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-9-13(18-8-17-9)4-5-16-12-3-2-11(14)6-10(12)7-15/h2-3,6,8,16H,4-5H2,1H3.
What are the key properties of 5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile?
5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile has a molecular weight of 261.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 82016405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).