S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate

C22H30FNO2S — CID 18703857

IUPACS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate
SMILESCCCCCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1
InChIInChI=1S/C22H30FNO2S/c1-2-3-4-9-20(25)27-17-12-14-24(15-13-17)21(22(26)16-10-11-16)18-7-5-6-8-19(18)23/h5-8,16-17,21H,2-4,9-15H2,1H3
InChIKeyUETLWTAEOIIHLX-UHFFFAOYSA-N
MW391.55 g/mol
LogP5.15
Rot. Bonds9

About S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate (PubChem CID 18703857) has the molecular formula C22H30FNO2S and a molecular weight of 391.55 g/mol. Its IUPAC name is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate.

Molecular Properties

Compound NameS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate
PubChem CID18703857
Molecular FormulaC22H30FNO2S
Molecular Weight391.55 g/mol
Exact Mass391.20
IUPAC NameS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate
SMILESCCCCCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1
InChIInChI=1S/C22H30FNO2S/c1-2-3-4-9-20(25)27-17-12-14-24(15-13-17)21(22(26)16-10-11-16)18-7-5-6-8-19(18)23/h5-8,16-17,21H,2-4,9-15H2,1H3
InChIKeyUETLWTAEOIIHLX-UHFFFAOYSA-N
XLogP5.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate
CID 18703840
1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 18703832
S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 87662099
S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 91187394
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid
CID 54400228
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one
CID 174383220
(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
CID 118753469
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate
CID 90975921
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate
CID 87662652
ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
CID 87661970
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate?
The IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate (CID 18703857) is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate.
What is the SMILES notation for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate?
The canonical SMILES for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate is CCCCCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1.
What is the InChIKey of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate?
The InChIKey is UETLWTAEOIIHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO2S/c1-2-3-4-9-20(25)27-17-12-14-24(15-13-17)21(22(26)16-10-11-16)18-7-5-6-8-19(18)23/h5-8,16-17,21H,2-4,9-15H2,1H3.
What are the key properties of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate?
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate has a molecular weight of 391.55 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate is sourced from PubChem (CID 18703857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).