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

C21H25ClFN5O3S — CID 23139288

IUPAC3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCn1nnc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1
InChIInChI=1S/C21H24FN5O3S.ClH/c22-16-4-2-1-3-15(16)20(21(30)13-5-6-13)26-9-7-17(31)14(12-26)11-18-23-25-27(24-18)10-8-19(28)29;/h1-4,11,13,17,20,31H,5-10,12H2,(H,28,29);1H/b14-11+;
InChIKeyJLHOXSCAGGTRLM-JHGYPSGKSA-N
MW481.98 g/mol
LogP2.82
Rot. Bonds8

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

3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride (PubChem CID 23139288) has the molecular formula C21H25ClFN5O3S and a molecular weight of 481.98 g/mol. Its IUPAC name is 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride
PubChem CID23139288
Molecular FormulaC21H25ClFN5O3S
Molecular Weight481.98 g/mol
Exact Mass481.14
IUPAC Name3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCn1nnc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1
InChIInChI=1S/C21H24FN5O3S.ClH/c22-16-4-2-1-3-15(16)20(21(30)13-5-6-13)26-9-7-17(31)14(12-26)11-18-23-25-27(24-18)10-8-19(28)29;/h1-4,11,13,17,20,31H,5-10,12H2,(H,28,29);1H/b14-11+;
InChIKeyJLHOXSCAGGTRLM-JHGYPSGKSA-N
XLogP2.82
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]tetrazol-2-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride (CID 23139288) is 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-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]tetrazol-2-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCn1nnc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.
What is the InChIKey of 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride?
The InChIKey is JLHOXSCAGGTRLM-JHGYPSGKSA-N. The full InChI is InChI=1S/C21H24FN5O3S.ClH/c22-16-4-2-1-3-15(16)20(21(30)13-5-6-13)26-9-7-17(31)14(12-26)11-18-23-25-27(24-18)10-8-19(28)29;/h1-4,11,13,17,20,31H,5-10,12H2,(H,28,29);1H/b14-11+;.
What are the key properties of 3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride?
3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride has a molecular weight of 481.98 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]tetrazol-2-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 23139288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).