1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride

C19H21ClFN3OS2 — CID 74020444

IUPAC1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(C1CC1)C(c1ccccc1F)N1CCC(S)C(=Cc2cnsn2)C1
InChIInChI=1S/C19H20FN3OS2.ClH/c20-16-4-2-1-3-15(16)18(19(24)12-5-6-12)23-8-7-17(25)13(11-23)9-14-10-21-26-22-14;/h1-4,9-10,12,17-18,25H,5-8,11H2;1H
InChIKeyZUBXZNWZOHSRPM-UHFFFAOYSA-N
MW425.98 g/mol
LogP4.21
Rot. Bonds5

About 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride

1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 74020444) has the molecular formula C19H21ClFN3OS2 and a molecular weight of 425.98 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride
PubChem CID74020444
Molecular FormulaC19H21ClFN3OS2
Molecular Weight425.98 g/mol
Exact Mass425.08
IUPAC Name1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(C1CC1)C(c1ccccc1F)N1CCC(S)C(=Cc2cnsn2)C1
InChIInChI=1S/C19H20FN3OS2.ClH/c20-16-4-2-1-3-15(16)18(19(24)12-5-6-12)23-8-7-17(25)13(11-23)9-14-10-21-26-22-14;/h1-4,9-10,12,17-18,25H,5-8,11H2;1H
InChIKeyZUBXZNWZOHSRPM-UHFFFAOYSA-N
XLogP4.21
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 54.21
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

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
CID 173108903
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(thiadiazol-4-ylmethylidene)piperidin-1-yl]ethanone
CID 23138729
2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 74020341
2-[(3E)-3-[(1-acetylpyrazol-3-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 23139048
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
CID 23139233
2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride
CID 23138939
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
CID 87567244
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-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride
CID 74020221
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone
CID 23138802
3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride
CID 23139288

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride (CID 74020444) is 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride is Cl.O=C(C1CC1)C(c1ccccc1F)N1CCC(S)C(=Cc2cnsn2)C1.
What is the InChIKey of 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is ZUBXZNWZOHSRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS2.ClH/c20-16-4-2-1-3-15(16)18(19(24)12-5-6-12)23-8-7-17(25)13(11-23)9-14-10-21-26-22-14;/h1-4,9-10,12,17-18,25H,5-8,11H2;1H.
What are the key properties of 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride?
1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 425.98 g/mol, XLogP of 4.21, 5 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-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 74020444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).