2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid

C26H32FN3O5S — CID 74375620

IUPAC2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=CCN1CCN(CC(=O)O)C(=O)C1
InChIInChI=1S/C26H32FN3O5S/c1-17(31)36-22-9-11-30(25(26(35)18-6-7-18)20-4-2-3-5-21(20)27)14-19(22)8-10-28-12-13-29(16-24(33)34)23(32)15-28/h2-5,8,18,22,25H,6-7,9-16H2,1H3,(H,33,34)
InChIKeyPFXIISIWEMGRHX-UHFFFAOYSA-N
MW517.62 g/mol
LogP2.36
Rot. Bonds9

About 2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid

2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 74375620) has the molecular formula C26H32FN3O5S and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID74375620
Molecular FormulaC26H32FN3O5S
Molecular Weight517.62 g/mol
Exact Mass517.20
IUPAC Name2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=CCN1CCN(CC(=O)O)C(=O)C1
InChIInChI=1S/C26H32FN3O5S/c1-17(31)36-22-9-11-30(25(26(35)18-6-7-18)20-4-2-3-5-21(20)27)14-19(22)8-10-28-12-13-29(16-24(33)34)23(32)15-28/h2-5,8,18,22,25H,6-7,9-16H2,1H3,(H,33,34)
InChIKeyPFXIISIWEMGRHX-UHFFFAOYSA-N
XLogP2.36
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid (CID 74375620) is 2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=CCN1CCN(CC(=O)O)C(=O)C1.
What is the InChIKey of 2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is PFXIISIWEMGRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O5S/c1-17(31)36-22-9-11-30(25(26(35)18-6-7-18)20-4-2-3-5-21(20)27)14-19(22)8-10-28-12-13-29(16-24(33)34)23(32)15-28/h2-5,8,18,22,25H,6-7,9-16H2,1H3,(H,33,34).
What are the key properties of 2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid?
2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 517.62 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 74375620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).