4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile

C21H16FN3S — CID 175996278

IUPAC4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2SCCN3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FN3S/c22-18-7-3-16(4-8-18)14-25-9-10-26-21-19(12-24-13-20(21)25)17-5-1-15(11-23)2-6-17/h1-8,12-13H,9-10,14H2
InChIKeyZVLJXAIIWHHCRI-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.87
Rot. Bonds3

About 4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile

4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile (PubChem CID 175996278) has the molecular formula C21H16FN3S and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
PubChem CID175996278
Molecular FormulaC21H16FN3S
Molecular Weight361.45 g/mol
Exact Mass361.10
IUPAC Name4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2SCCN3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FN3S/c22-18-7-3-16(4-8-18)14-25-9-10-26-21-19(12-24-13-20(21)25)17-5-1-15(11-23)2-6-17/h1-8,12-13H,9-10,14H2
InChIKeyZVLJXAIIWHHCRI-UHFFFAOYSA-N
XLogP4.87
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
CID 175995856
4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
CID 175996098
4-[1-[2-(4-fluorophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996067
4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995954
4-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]benzonitrile
CID 7713290
4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996140
4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile
CID 24965029
4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
CID 18779174
4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996069
4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996054
4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
CID 154199883
4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile
CID 102053842

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile (CID 175996278) is 4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile is N#Cc1ccc(-c2cncc3c2SCCN3Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile?
The InChIKey is ZVLJXAIIWHHCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3S/c22-18-7-3-16(4-8-18)14-25-9-10-26-21-19(12-24-13-20(21)25)17-5-1-15(11-23)2-6-17/h1-8,12-13H,9-10,14H2.
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile?
4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile has a molecular weight of 361.45 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile is sourced from PubChem (CID 175996278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).