S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate

C23H32FN3O2S — CID 87153856

IUPACS-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
SMILESO=C(CCSC(=O)N1CCCC2CCCCC21)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H32FN3O2S/c24-19-8-2-4-10-21(19)25-13-15-26(16-14-25)22(28)11-17-30-23(29)27-12-5-7-18-6-1-3-9-20(18)27/h2,4,8,10,18,20H,1,3,5-7,9,11-17H2
InChIKeyCQIAQYQJGFFDBH-UHFFFAOYSA-N
MW433.59 g/mol
LogP4.37
Rot. Bonds4

About S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate

S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate (PubChem CID 87153856) has the molecular formula C23H32FN3O2S and a molecular weight of 433.59 g/mol. Its IUPAC name is S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
PubChem CID87153856
Molecular FormulaC23H32FN3O2S
Molecular Weight433.59 g/mol
Exact Mass433.22
IUPAC NameS-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
SMILESO=C(CCSC(=O)N1CCCC2CCCCC21)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H32FN3O2S/c24-19-8-2-4-10-21(19)25-13-15-26(16-14-25)22(28)11-17-30-23(29)27-12-5-7-18-6-1-3-9-20(18)27/h2,4,8,10,18,20H,1,3,5-7,9,11-17H2
InChIKeyCQIAQYQJGFFDBH-UHFFFAOYSA-N
XLogP4.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate
CID 123651140
3-(cycloheptylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029809
S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
CID 159388518
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 66794476
N-cycloheptyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113166319
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 45219211
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014531
N-ethyl-4-(2-fluorophenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111148669
N-cyclopropyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158364
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 110195806
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376

Frequently Asked Questions

What is the IUPAC name of S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate (CID 87153856) is S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate is O=C(CCSC(=O)N1CCCC2CCCCC21)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate?
The InChIKey is CQIAQYQJGFFDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O2S/c24-19-8-2-4-10-21(19)25-13-15-26(16-14-25)22(28)11-17-30-23(29)27-12-5-7-18-6-1-3-9-20(18)27/h2,4,8,10,18,20H,1,3,5-7,9,11-17H2.
What are the key properties of S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate?
S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate has a molecular weight of 433.59 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 87153856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).