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

C21H18FN3OS — CID 171773685

IUPAC2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C[C@H]3CNCCO3)c2-c2ccns2)cc1F
InChIInChI=1S/C21H18FN3OS/c22-19-11-14(4-5-16(19)12-23)18-3-1-2-15(10-17-13-24-8-9-26-17)21(18)20-6-7-25-27-20/h1-7,11,17,24H,8-10,13H2/t17-/m0/s1
InChIKeyHSDXYLVQQVGEOZ-KRWDZBQOSA-N
MW379.46 g/mol
LogP4.02
Rot. Bonds4

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

2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile (PubChem CID 171773685) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile
PubChem CID171773685
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C[C@H]3CNCCO3)c2-c2ccns2)cc1F
InChIInChI=1S/C21H18FN3OS/c22-19-11-14(4-5-16(19)12-23)18-3-1-2-15(10-17-13-24-8-9-26-17)21(18)20-6-7-25-27-20/h1-7,11,17,24H,8-10,13H2/t17-/m0/s1
InChIKeyHSDXYLVQQVGEOZ-KRWDZBQOSA-N
XLogP4.02
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile (CID 171773685) is 2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C[C@H]3CNCCO3)c2-c2ccns2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile?
The InChIKey is HSDXYLVQQVGEOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18FN3OS/c22-19-11-14(4-5-16(19)12-23)18-3-1-2-15(10-17-13-24-8-9-26-17)21(18)20-6-7-25-27-20/h1-7,11,17,24H,8-10,13H2/t17-/m0/s1.
What are the key properties of 2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile?
2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile has a molecular weight of 379.46 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 171773685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).