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

C22H22FN3OS — CID 175639082

IUPAC2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
SMILESCC1=C(c2c(CC3CNCCO3)cccc2-c2ccc(C#N)c(F)c2)SNC1
InChIInChI=1S/C22H22FN3OS/c1-14-12-26-28-22(14)21-16(9-18-13-25-7-8-27-18)3-2-4-19(21)15-5-6-17(11-24)20(23)10-15/h2-6,10,18,25-26H,7-9,12-13H2,1H3
InChIKeyGIBBIHPYXFYDCX-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.88
Rot. Bonds4

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

2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile (PubChem CID 175639082) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
PubChem CID175639082
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
SMILESCC1=C(c2c(CC3CNCCO3)cccc2-c2ccc(C#N)c(F)c2)SNC1
InChIInChI=1S/C22H22FN3OS/c1-14-12-26-28-22(14)21-16(9-18-13-25-7-8-27-18)3-2-4-19(21)15-5-6-17(11-24)20(23)10-15/h2-6,10,18,25-26H,7-9,12-13H2,1H3
InChIKeyGIBBIHPYXFYDCX-UHFFFAOYSA-N
XLogP3.88
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile
CID 171773521
2-fluoro-4-[3-(morpholin-2-ylmethyl)-2-(1,3-oxazol-4-yl)phenyl]benzonitrile
CID 171773651
2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile
CID 171773685
2-fluoro-4-[4-fluoro-2-(3-methyl-2H-1,3-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
CID 171831492
2-fluoro-4-[2-(5-methoxypyrazin-2-yl)-5-(morpholin-2-ylmethyl)phenyl]benzonitrile
CID 171773374
4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile
CID 171773588
4-[2-cyclopentyl-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
CID 171773543
2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium
CID 171831623
2-fluoro-3-(morpholin-2-ylmethoxymethyl)benzonitrile
CID 107118745
2-fluoro-3-[[methyl(morpholin-2-ylmethyl)amino]methyl]benzonitrile
CID 107119032
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl]morpholine
CID 116927908
4-fluoro-2-(morpholin-2-ylmethoxymethyl)benzonitrile
CID 107906460

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile (CID 175639082) is 2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile is CC1=C(c2c(CC3CNCCO3)cccc2-c2ccc(C#N)c(F)c2)SNC1.
What is the InChIKey of 2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile?
The InChIKey is GIBBIHPYXFYDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-14-12-26-28-22(14)21-16(9-18-13-25-7-8-27-18)3-2-4-19(21)15-5-6-17(11-24)20(23)10-15/h2-6,10,18,25-26H,7-9,12-13H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile?
2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile has a molecular weight of 395.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile is sourced from PubChem (CID 175639082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).