3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile

C21H20FN3OS — CID 163911083

IUPAC3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C3COC3)CC2)c(SC2=CC#CC(F)C=C2)c1
InChIInChI=1S/C21H20FN3OS/c22-17-2-1-3-19(6-5-17)27-21-12-16(13-23)4-7-20(21)25-10-8-24(9-11-25)18-14-26-15-18/h3-7,12,17-18H,8-11,14-15H2
InChIKeyQSCZNFCCPSEAFB-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.97
Rot. Bonds4

About 3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile

3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile (PubChem CID 163911083) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
PubChem CID163911083
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C3COC3)CC2)c(SC2=CC#CC(F)C=C2)c1
InChIInChI=1S/C21H20FN3OS/c22-17-2-1-3-19(6-5-17)27-21-12-16(13-23)4-7-20(21)25-10-8-24(9-11-25)18-14-26-15-18/h3-7,12,17-18H,8-11,14-15H2
InChIKeyQSCZNFCCPSEAFB-UHFFFAOYSA-N
XLogP2.97
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile
CID 174933838
5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
CID 121300475
5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
CID 129253704
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
CID 78955458
3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile
CID 56800741
4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 104711568
10,10-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-7-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 148756850
6-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166602960
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile
CID 135211212
1-(2-methylphenyl)-4-(oxetan-3-yl)piperazine
CID 138525322
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 54933899

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile (CID 163911083) is 3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C3COC3)CC2)c(SC2=CC#CC(F)C=C2)c1.
What is the InChIKey of 3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile?
The InChIKey is QSCZNFCCPSEAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c22-17-2-1-3-19(6-5-17)27-21-12-16(13-23)4-7-20(21)25-10-8-24(9-11-25)18-14-26-15-18/h3-7,12,17-18H,8-11,14-15H2.
What are the key properties of 3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile?
3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile has a molecular weight of 381.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 163911083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).