ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride

C28H40Cl2FN3O4S — CID 87663725

About ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride

ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride (PubChem CID 87663725) has the molecular formula C28H40Cl2FN3O4S and a molecular weight of 604.62 g/mol. Its IUPAC name is ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride
• PubChem CID: 87663725
• Molecular Formula: C28H40Cl2FN3O4S
• Molecular Weight: 604.62 g/mol
• Exact Mass: 603.21
• IUPAC Name: ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride
• SMILES: CCOC(=O)CCCN1CCN(C/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)C(=O)C1.Cl.Cl
• InChI: InChI=1S/C28H38FN3O4S.2ClH/c1-2-36-26(34)8-5-13-30-16-17-31(25(33)19-30)14-11-21-18-32(15-12-24(21)37)27(28(35)20-9-10-20)22-6-3-4-7-23(22)29;;/h3-4,6-7,11,20,24,27,37H,2,5,8-10,12-19H2,1H3;2*1H/b21-11+
• InChIKey: DETSMOYOABDSFI-JVCHBHOBSA-N
• XLogP: 4.11
• TPSA: 70.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride?

The IUPAC name of 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) is ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride.

What is the SMILES notation for ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride?

The canonical SMILES for ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride is CCOC(=O)CCCN1CCN(C/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)C(=O)C1.Cl.Cl.

What is the InChIKey of ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride?

The InChIKey is DETSMOYOABDSFI-JVCHBHOBSA-N. The full InChI is InChI=1S/C28H38FN3O4S.2ClH/c1-2-36-26(34)8-5-13-30-16-17-31(25(33)19-30)14-11-21-18-32(15-12-24(21)37)27(28(35)20-9-10-20)22-6-3-4-7-23(22)29;;/h3-4,6-7,11,20,24,27,37H,2,5,8-10,12-19H2,1H3;2*1H/b21-11+;;.

What are the key properties of ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride?

ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride has a molecular weight of 604.62 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride is sourced from PubChem (CID 87663725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).