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

C25H33FN2O2S — CID 87662652

IUPACS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/CN1CCCCC1
InChIInChI=1S/C25H33FN2O2S/c1-18(29)31-23-12-16-28(17-20(23)11-15-27-13-5-2-6-14-27)24(25(30)19-9-10-19)21-7-3-4-8-22(21)26/h3-4,7-8,11,19,23-24H,2,5-6,9-10,12-17H2,1H3/b20-11-
InChIKeyNILGUVSUBRUECE-JAIQZWGSSA-N
MW444.62 g/mol
LogP4.61
Rot. Bonds7

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

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate (PubChem CID 87662652) has the molecular formula C25H33FN2O2S and a molecular weight of 444.62 g/mol. Its IUPAC name is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate
PubChem CID87662652
Molecular FormulaC25H33FN2O2S
Molecular Weight444.62 g/mol
Exact Mass444.22
IUPAC NameS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/CN1CCCCC1
InChIInChI=1S/C25H33FN2O2S/c1-18(29)31-23-12-16-28(17-20(23)11-15-27-13-5-2-6-14-27)24(25(30)19-9-10-19)21-7-3-4-8-22(21)26/h3-4,7-8,11,19,23-24H,2,5-6,9-10,12-17H2,1H3/b20-11-
InChIKeyNILGUVSUBRUECE-JAIQZWGSSA-N
XLogP4.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.61
H-Bond Donors ≤ 50
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-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate
CID 87662534
S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 91187394
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
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
3-[4-[(2E)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride
CID 158171223
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-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87567033
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

Frequently Asked Questions

What is the IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate (CID 87662652) is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/CN1CCCCC1.
What is the InChIKey of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate?
The InChIKey is NILGUVSUBRUECE-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H33FN2O2S/c1-18(29)31-23-12-16-28(17-20(23)11-15-27-13-5-2-6-14-27)24(25(30)19-9-10-19)21-7-3-4-8-22(21)26/h3-4,7-8,11,19,23-24H,2,5-6,9-10,12-17H2,1H3/b20-11-.
What are the key properties of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate?
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate has a molecular weight of 444.62 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 87662652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).