3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

C24H25N5O4 — CID 75354875

About 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 75354875) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 75354875
• Molecular Formula: C24H25N5O4
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.19
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: CC(C)c1nc(-c2ccc(N3CCN(C(=O)C=Cc4ccc5c(c4)OCO5)CC3)nc2)no1
• InChI: InChI=1S/C24H25N5O4/c1-16(2)24-26-23(27-33-24)18-5-7-21(25-14-18)28-9-11-29(12-10-28)22(30)8-4-17-3-6-19-20(13-17)32-15-31-19/h3-8,13-14,16H,9-12,15H2,1-2H3
• InChIKey: DTFMFIHHQACYAM-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 93.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (CID 75354875) is 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is CC(C)c1nc(-c2ccc(N3CCN(C(=O)C=Cc4ccc5c(c4)OCO5)CC3)nc2)no1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is DTFMFIHHQACYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-16(2)24-26-23(27-33-24)18-5-7-21(25-14-18)28-9-11-29(12-10-28)22(30)8-4-17-3-6-19-20(13-17)32-15-31-19/h3-8,13-14,16H,9-12,15H2,1-2H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?

3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 447.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 75354875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).