S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate

C20H24FNO3S — CID 91187394

IUPACS-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=CCO
InChIInChI=1S/C20H24FNO3S/c1-13(24)26-18-8-10-22(12-15(18)9-11-23)19(20(25)14-6-7-14)16-4-2-3-5-17(16)21/h2-5,9,14,18-19,23H,6-8,10-12H2,1H3/t18-,19?/m0/s1
InChIKeyUMAZOVHIJALKRO-OYKVQYDMSA-N
MW377.48 g/mol
LogP3.12
Rot. Bonds6

About S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate

S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate (PubChem CID 91187394) has the molecular formula C20H24FNO3S and a molecular weight of 377.48 g/mol. Its IUPAC name is S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
PubChem CID91187394
Molecular FormulaC20H24FNO3S
Molecular Weight377.48 g/mol
Exact Mass377.15
IUPAC NameS-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=CCO
InChIInChI=1S/C20H24FNO3S/c1-13(24)26-18-8-10-22(12-15(18)9-11-23)19(20(25)14-6-7-14)16-4-2-3-5-17(16)21/h2-5,9,14,18-19,23H,6-8,10-12H2,1H3/t18-,19?/m0/s1
InChIKeyUMAZOVHIJALKRO-OYKVQYDMSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 87662099
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
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate
CID 87662534
S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87567033
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate
CID 23138740
S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87566965
ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride
CID 173130496
2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid
CID 74375620
2-[4-[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid
CID 87661904
2-[4-[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride
CID 87661952
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate
CID 91391037

Frequently Asked Questions

What is the IUPAC name of S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate (CID 91187394) is S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate is CC(=O)S[C@H]1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=CCO.
What is the InChIKey of S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate?
The InChIKey is UMAZOVHIJALKRO-OYKVQYDMSA-N. The full InChI is InChI=1S/C20H24FNO3S/c1-13(24)26-18-8-10-22(12-15(18)9-11-23)19(20(25)14-6-7-14)16-4-2-3-5-17(16)21/h2-5,9,14,18-19,23H,6-8,10-12H2,1H3/t18-,19?/m0/s1.
What are the key properties of S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate?
S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate has a molecular weight of 377.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 91187394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).