(E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone

C26H32N4O5S — CID 6449852

About (E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone

(E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone (PubChem CID 6449852) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone
• PubChem CID: 6449852
• Molecular Formula: C26H32N4O5S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.21
• IUPAC Name: (E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone
• SMILES: O=C(C1CSC(c2cccnc2)N1)N1CCN(CCCc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C22H28N4OS.C4H4O4/c27-22(20-17-28-21(24-20)19-9-4-10-23-16-19)26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18;5-3(6)1-2-4(7)8/h1-4,6-7,9-10,16,20-21,24H,5,8,11-15,17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: PVWPTZYGRBCBBR-WLHGVMLRSA-N
• XLogP: 2.27
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone?

The IUPAC name of (E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone (CID 6449852) is (E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone.

What is the SMILES notation for (E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone?

The canonical SMILES for (E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone is O=C(C1CSC(c2cccnc2)N1)N1CCN(CCCc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone?

The InChIKey is PVWPTZYGRBCBBR-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H28N4OS.C4H4O4/c27-22(20-17-28-21(24-20)19-9-4-10-23-16-19)26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18;5-3(6)1-2-4(7)8/h1-4,6-7,9-10,16,20-21,24H,5,8,11-15,17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone?

(E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone has a molecular weight of 512.63 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone is sourced from PubChem (CID 6449852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).