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

C23H30FN3O2S — CID 123651140

IUPACS-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate
SMILESO=C(CCSC(=O)N1CCCC2CCCC=C21)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H30FN3O2S/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/h2,4,8-10,18H,1,3,5-7,11-17H2
InChIKeyVDTVBUZCAQTVSL-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.50
Rot. Bonds4

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

S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate (PubChem CID 123651140) has the molecular formula C23H30FN3O2S and a molecular weight of 431.58 g/mol. Its IUPAC name is S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate
PubChem CID123651140
Molecular FormulaC23H30FN3O2S
Molecular Weight431.58 g/mol
Exact Mass431.20
IUPAC NameS-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate
SMILESO=C(CCSC(=O)N1CCCC2CCCC=C21)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H30FN3O2S/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/h2,4,8-10,18H,1,3,5-7,11-17H2
InChIKeyVDTVBUZCAQTVSL-UHFFFAOYSA-N
XLogP4.50
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.50
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,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
CID 87153856
N-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123492861
3-(cycloheptylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029809
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014531
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 45219211
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794939
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenoxyethanone
CID 807242
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 110685207
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 18106218

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-hexahydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate (CID 123651140) is S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-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-hexahydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate is O=C(CCSC(=O)N1CCCC2CCCC=C21)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate?
The InChIKey is VDTVBUZCAQTVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2S/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/h2,4,8-10,18H,1,3,5-7,11-17H2.
What are the key properties of S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate?
S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate has a molecular weight of 431.58 g/mol, XLogP of 4.50, 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-hexahydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 123651140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).