2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid

C25H32FN3O4S — CID 87662372

IUPAC2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)C(=O)C1
InChIInChI=1S/C25H32FN3O4S/c1-16(25(32)33)28-13-12-27(22(30)15-28)10-8-18-14-29(11-9-21(18)34)23(24(31)17-6-7-17)19-4-2-3-5-20(19)26/h2-5,8,16-17,21,23,34H,6-7,9-15H2,1H3,(H,32,33)/b18-8+
InChIKeyKIPSPXOAADMULS-QGMBQPNBSA-N
MW489.61 g/mol
LogP2.39
Rot. Bonds8

About 2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid

2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid (PubChem CID 87662372) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid
PubChem CID87662372
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)C(=O)C1
InChIInChI=1S/C25H32FN3O4S/c1-16(25(32)33)28-13-12-27(22(30)15-28)10-8-18-14-29(11-9-21(18)34)23(24(31)17-6-7-17)19-4-2-3-5-20(19)26/h2-5,8,16-17,21,23,34H,6-7,9-15H2,1H3,(H,32,33)/b18-8+
InChIKeyKIPSPXOAADMULS-QGMBQPNBSA-N
XLogP2.39
TPSA81.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.39
H-Bond Donors ≤ 52
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

2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid
CID 87661897
2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid
CID 173130497
ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate
CID 90703375
methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride
CID 87663350
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride
CID 87663725
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
CID 87661970
1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid
CID 58000343
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
CID 89125675
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
CID 89125671
2-[4-[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride
CID 87661952

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid (CID 87662372) is 2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)C(=O)C1.
What is the InChIKey of 2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid?
The InChIKey is KIPSPXOAADMULS-QGMBQPNBSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-16(25(32)33)28-13-12-27(22(30)15-28)10-8-18-14-29(11-9-21(18)34)23(24(31)17-6-7-17)19-4-2-3-5-20(19)26/h2-5,8,16-17,21,23,34H,6-7,9-15H2,1H3,(H,32,33)/b18-8+.
What are the key properties of 2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid?
2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid has a molecular weight of 489.61 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid is sourced from PubChem (CID 87662372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).