(4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one

C25H32N4O3S — CID 45246665

About (4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one

(4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one (PubChem CID 45246665) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is (4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one
• PubChem CID: 45246665
• Molecular Formula: C25H32N4O3S
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.22
• IUPAC Name: (4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one
• SMILES: O=C1N[C@H](C(=O)N2CCC3(CC2)CC3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CS1
• InChI: InChI=1S/C25H32N4O3S/c30-22(29-15-13-27(14-16-29)10-4-7-19-5-2-1-3-6-19)20-17-25(20)8-11-28(12-9-25)23(31)21-18-33-24(32)26-21/h1-7,20-21H,8-18H2,(H,26,32)/b7-4+/t20?,21-/m0/s1
• InChIKey: VXMMWGVZUAUWOB-ZRJITBFMSA-N
• XLogP: 2.30
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one?

The IUPAC name of (4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one (CID 45246665) is (4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one.

What is the SMILES notation for (4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one?

The canonical SMILES for (4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one is O=C1N[C@H](C(=O)N2CCC3(CC2)CC3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CS1.

What is the InChIKey of (4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one?

The InChIKey is VXMMWGVZUAUWOB-ZRJITBFMSA-N. The full InChI is InChI=1S/C25H32N4O3S/c30-22(29-15-13-27(14-16-29)10-4-7-19-5-2-1-3-6-19)20-17-25(20)8-11-28(12-9-25)23(31)21-18-33-24(32)26-21/h1-7,20-21H,8-18H2,(H,26,32)/b7-4+/t20?,21-/m0/s1.

What are the key properties of (4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one?

(4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one has a molecular weight of 468.62 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 45246665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).