(E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide

C25H29N5O3S — CID 55461888

About (E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide

(E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide (PubChem CID 55461888) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is (E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide
• PubChem CID: 55461888
• Molecular Formula: C25H29N5O3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: (E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide
• SMILES: CC(NC(=O)/C=C/c1ccccc1)C(=O)N1CCN(CCCc2nc(-c3cccs3)no2)CC1
• InChI: InChI=1S/C25H29N5O3S/c1-19(26-22(31)12-11-20-7-3-2-4-8-20)25(32)30-16-14-29(15-17-30)13-5-10-23-27-24(28-33-23)21-9-6-18-34-21/h2-4,6-9,11-12,18-19H,5,10,13-17H2,1H3,(H,26,31)/b12-11+
• InChIKey: GAPOXFPOTBIYFV-VAWYXSNFSA-N
• XLogP: 3.09
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
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)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide (CID 55461888) is (E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide is CC(NC(=O)/C=C/c1ccccc1)C(=O)N1CCN(CCCc2nc(-c3cccs3)no2)CC1.

What is the InChIKey of (E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide?

The InChIKey is GAPOXFPOTBIYFV-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-19(26-22(31)12-11-20-7-3-2-4-8-20)25(32)30-16-14-29(15-17-30)13-5-10-23-27-24(28-33-23)21-9-6-18-34-21/h2-4,6-9,11-12,18-19H,5,10,13-17H2,1H3,(H,26,31)/b12-11+.

What are the key properties of (E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide?

(E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide has a molecular weight of 479.61 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-oxo-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 55461888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).