4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile

C19H16FN3S — CID 124514327

IUPAC4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile
SMILESC[C@@H](NCc1cc(C#N)ccc1F)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H16FN3S/c1-13(22-11-16-9-14(10-21)7-8-17(16)20)19-23-18(12-24-19)15-5-3-2-4-6-15/h2-9,12-13,22H,11H2,1H3/t13-/m1/s1
InChIKeyLHLHCIWUUWNFJS-CYBMUJFWSA-N
MW337.42 g/mol
LogP4.67
Rot. Bonds5

About 4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile

4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile (PubChem CID 124514327) has the molecular formula C19H16FN3S and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile
PubChem CID124514327
Molecular FormulaC19H16FN3S
Molecular Weight337.42 g/mol
Exact Mass337.10
IUPAC Name4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile
SMILESC[C@@H](NCc1cc(C#N)ccc1F)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H16FN3S/c1-13(22-11-16-9-14(10-21)7-8-17(16)20)19-23-18(12-24-19)15-5-3-2-4-6-15/h2-9,12-13,22H,11H2,1H3/t13-/m1/s1
InChIKeyLHLHCIWUUWNFJS-CYBMUJFWSA-N
XLogP4.67
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile (CID 124514327) is 4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile is C[C@@H](NCc1cc(C#N)ccc1F)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile?
The InChIKey is LHLHCIWUUWNFJS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16FN3S/c1-13(22-11-16-9-14(10-21)7-8-17(16)20)19-23-18(12-24-19)15-5-3-2-4-6-15/h2-9,12-13,22H,11H2,1H3/t13-/m1/s1.
What are the key properties of 4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile?
4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile has a molecular weight of 337.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 124514327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).