(3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride

C28H33ClN2O4S2 — CID 69057655

About (3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride

(3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride (PubChem CID 69057655) has the molecular formula C28H33ClN2O4S2 and a molecular weight of 561.17 g/mol. Its IUPAC name is (3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride.

Molecular Properties

• Compound Name: (3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride
• PubChem CID: 69057655
• Molecular Formula: C28H33ClN2O4S2
• Molecular Weight: 561.17 g/mol
• Exact Mass: 560.16
• IUPAC Name: (3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride
• SMILES: CCN(CC)CCOc1ccc(C(=O)N2C/C(=C/c3cccs3)C(=O)/C(=C/c3cccs3)C2)cc1.Cl.O
• InChI: InChI=1S/C28H30N2O3S2.ClH.H2O/c1-3-29(4-2)13-14-33-24-11-9-21(10-12-24)28(32)30-19-22(17-25-7-5-15-34-25)27(31)23(20-30)18-26-8-6-16-35-26;;/h5-12,15-18H,3-4,13-14,19-20H2,1-2H3;1H;1H2/b22-17-,23-18+
• InChIKey: GPDCBTBXYISYDY-AVYPFWKQSA-N
• XLogP: 5.32
• TPSA: 81.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.17
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride?

The IUPAC name of (3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride (CID 69057655) is (3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride.

What is the SMILES notation for (3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride?

The canonical SMILES for (3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride is CCN(CC)CCOc1ccc(C(=O)N2C/C(=C/c3cccs3)C(=O)/C(=C/c3cccs3)C2)cc1.Cl.O.

What is the InChIKey of (3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride?

The InChIKey is GPDCBTBXYISYDY-AVYPFWKQSA-N. The full InChI is InChI=1S/C28H30N2O3S2.ClH.H2O/c1-3-29(4-2)13-14-33-24-11-9-21(10-12-24)28(32)30-19-22(17-25-7-5-15-34-25)27(31)23(20-30)18-26-8-6-16-35-26;;/h5-12,15-18H,3-4,13-14,19-20H2,1-2H3;1H;1H2/b22-17-,23-18+;;.

What are the key properties of (3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride?

(3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride has a molecular weight of 561.17 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride is sourced from PubChem (CID 69057655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).