1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride

C23H29ClFN3O2S — CID 87567244

IUPAC1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
SMILESCOCCn1ccc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.Cl
InChIInChI=1S/C23H28FN3O2S.ClH/c1-29-13-12-27-11-8-18(25-27)14-17-15-26(10-9-21(17)30)22(23(28)16-6-7-16)19-4-2-3-5-20(19)24;/h2-5,8,11,14,16,21-22,30H,6-7,9-10,12-13,15H2,1H3;1H/b17-14-;
InChIKeyOLJHXWIUGAOZPB-SBBUSYCLSA-N
MW466.02 g/mol
LogP4.20
Rot. Bonds8

About 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride (PubChem CID 87567244) has the molecular formula C23H29ClFN3O2S and a molecular weight of 466.02 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
PubChem CID87567244
Molecular FormulaC23H29ClFN3O2S
Molecular Weight466.02 g/mol
Exact Mass465.17
IUPAC Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
SMILESCOCCn1ccc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.Cl
InChIInChI=1S/C23H28FN3O2S.ClH/c1-29-13-12-27-11-8-18(25-27)14-17-15-26(10-9-21(17)30)22(23(28)16-6-7-16)19-4-2-3-5-20(19)24;/h2-5,8,11,14,16,21-22,30H,6-7,9-10,12-13,15H2,1H3;1H/b17-14-;
InChIKeyOLJHXWIUGAOZPB-SBBUSYCLSA-N
XLogP4.20
TPSA47.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.02
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
CID 23139233
3-[3-[(Z)-[(4S)-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid
CID 87565828
2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride
CID 23138939
ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 91490658
ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 90831443
2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride
CID 74020221
2-[(3E)-3-[(1-acetylpyrazol-3-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 23139048
ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 91296521
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride
CID 74020444
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(thiadiazol-4-ylmethylidene)piperidin-1-yl]ethanone
CID 23138729
ethyl 3-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride
CID 87568194

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride (CID 87567244) is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride is COCCn1ccc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.Cl.
What is the InChIKey of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride?
The InChIKey is OLJHXWIUGAOZPB-SBBUSYCLSA-N. The full InChI is InChI=1S/C23H28FN3O2S.ClH/c1-29-13-12-27-11-8-18(25-27)14-17-15-26(10-9-21(17)30)22(23(28)16-6-7-16)19-4-2-3-5-20(19)24;/h2-5,8,11,14,16,21-22,30H,6-7,9-10,12-13,15H2,1H3;1H/b17-14-;.
What are the key properties of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride?
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride has a molecular weight of 466.02 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 87567244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).