3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride

C22H26ClFN4O3S — CID 23138832

About 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride

3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride (PubChem CID 23138832) has the molecular formula C22H26ClFN4O3S and a molecular weight of 480.99 g/mol. Its IUPAC name is 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride
• PubChem CID: 23138832
• Molecular Formula: C22H26ClFN4O3S
• Molecular Weight: 480.99 g/mol
• Exact Mass: 480.14
• IUPAC Name: 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCn1nncc1/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
• InChI: InChI=1S/C22H25FN4O3S.ClH/c23-18-4-2-1-3-17(18)21(22(30)14-5-6-14)26-9-7-19(31)15(13-26)11-16-12-24-25-27(16)10-8-20(28)29;/h1-4,11-12,14,19,21,31H,5-10,13H2,(H,28,29);1H/b15-11+
• InChIKey: ARWCJFJAHGHLHY-KRWCAOSLSA-N
• XLogP: 3.42
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.99
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride?

The IUPAC name of 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride (CID 23138832) is 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride?

The canonical SMILES for 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCn1nncc1/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.

What is the InChIKey of 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride?

The InChIKey is ARWCJFJAHGHLHY-KRWCAOSLSA-N. The full InChI is InChI=1S/C22H25FN4O3S.ClH/c23-18-4-2-1-3-17(18)21(22(30)14-5-6-14)26-9-7-19(31)15(13-26)11-16-12-24-25-27(16)10-8-20(28)29;/h1-4,11-12,14,19,21,31H,5-10,13H2,(H,28,29);1H/b15-11+;.

What are the key properties of 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride?

3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride has a molecular weight of 480.99 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 23138832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).