ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate

C26H35FN2O3S — CID 87661947

IUPACethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1
InChIInChI=1S/C26H35FN2O3S/c1-2-32-24(30)17-28-12-9-18(10-13-28)15-20-16-29(14-11-23(20)33)25(26(31)19-7-8-19)21-5-3-4-6-22(21)27/h3-6,15,18-19,23,25,33H,2,7-14,16-17H2,1H3/b20-15-
InChIKeyWSMLDJNGBFHRQM-HKWRFOASSA-N
MW474.64 g/mol
LogP4.05
Rot. Bonds8

About ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate

ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate (PubChem CID 87661947) has the molecular formula C26H35FN2O3S and a molecular weight of 474.64 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate
PubChem CID87661947
Molecular FormulaC26H35FN2O3S
Molecular Weight474.64 g/mol
Exact Mass474.24
IUPAC Nameethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1
InChIInChI=1S/C26H35FN2O3S/c1-2-32-24(30)17-28-12-9-18(10-13-28)15-20-16-29(14-11-23(20)33)25(26(31)19-7-8-19)21-5-3-4-6-22(21)27/h3-6,15,18-19,23,25,33H,2,7-14,16-17H2,1H3/b20-15-
InChIKeyWSMLDJNGBFHRQM-HKWRFOASSA-N
XLogP4.05
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate
CID 58000365
2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid
CID 58000395
ethyl 2-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]piperidin-1-yl]acetate;dihydrochloride
CID 87662066
ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
CID 87661970
ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate
CID 23138833
ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate
CID 74020460
ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate
CID 90703375
ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate
CID 91275518
ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 90831443
ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 91490658
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride
CID 23138591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate (CID 87661947) is ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1.
What is the InChIKey of ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate?
The InChIKey is WSMLDJNGBFHRQM-HKWRFOASSA-N. The full InChI is InChI=1S/C26H35FN2O3S/c1-2-32-24(30)17-28-12-9-18(10-13-28)15-20-16-29(14-11-23(20)33)25(26(31)19-7-8-19)21-5-3-4-6-22(21)27/h3-6,15,18-19,23,25,33H,2,7-14,16-17H2,1H3/b20-15-.
What are the key properties of ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate?
ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate has a molecular weight of 474.64 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 87661947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).