2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile

C22H21F2N3OS — CID 171831492

IUPAC2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
SMILESCN1C=C(c2c(-c3ccc(C#N)c(F)c3)ccc(F)c2CC2CNCCO2)SC1
InChIInChI=1S/C22H21F2N3OS/c1-27-12-21(29-13-27)22-17(14-2-3-15(10-25)20(24)8-14)4-5-19(23)18(22)9-16-11-26-6-7-28-16/h2-5,8,12,16,26H,6-7,9,11,13H2,1H3
InChIKeyDFLPAJSJHWTJHK-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.97
Rot. Bonds4

About 2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile

2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile (PubChem CID 171831492) has the molecular formula C22H21F2N3OS and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
PubChem CID171831492
Molecular FormulaC22H21F2N3OS
Molecular Weight413.49 g/mol
Exact Mass413.14
IUPAC Name2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
SMILESCN1C=C(c2c(-c3ccc(C#N)c(F)c3)ccc(F)c2CC2CNCCO2)SC1
InChIInChI=1S/C22H21F2N3OS/c1-27-12-21(29-13-27)22-17(14-2-3-15(10-25)20(24)8-14)4-5-19(23)18(22)9-16-11-26-6-7-28-16/h2-5,8,12,16,26H,6-7,9,11,13H2,1H3
InChIKeyDFLPAJSJHWTJHK-UHFFFAOYSA-N
XLogP3.97
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile
CID 171773685
2-fluoro-4-[3-(morpholin-2-ylmethyl)-2-(1,3-oxazol-4-yl)phenyl]benzonitrile
CID 171773651
2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
CID 175639082
2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile
CID 171773521
4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile
CID 171773588
2-fluoro-4-[2-(5-methoxypyrazin-2-yl)-5-(morpholin-2-ylmethyl)phenyl]benzonitrile
CID 171773374
2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium
CID 171831623
2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile
CID 107539843
4-fluoro-2-(morpholin-2-ylmethoxymethyl)benzonitrile
CID 107906460
4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile
CID 171773622
N-(3-cyano-4-fluorophenyl)-2-morpholin-2-ylacetamide
CID 66427683
4-(morpholin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 114469202

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile (CID 171831492) is 2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile is CN1C=C(c2c(-c3ccc(C#N)c(F)c3)ccc(F)c2CC2CNCCO2)SC1.
What is the InChIKey of 2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile?
The InChIKey is DFLPAJSJHWTJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3OS/c1-27-12-21(29-13-27)22-17(14-2-3-15(10-25)20(24)8-14)4-5-19(23)18(22)9-16-11-26-6-7-28-16/h2-5,8,12,16,26H,6-7,9,11,13H2,1H3.
What are the key properties of 2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile?
2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile has a molecular weight of 413.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile is sourced from PubChem (CID 171831492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).