[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone

C30H40N2O8S — CID 4067521

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 4067521) has the molecular formula C30H40N2O8S and a molecular weight of 588.72 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
• PubChem CID: 4067521
• Molecular Formula: C30H40N2O8S
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.25
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
• SMILES: CCOC1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=CC(c2ccsc2)C1CCOCCOCCO
• InChI: InChI=1S/C30H40N2O8S/c1-2-37-30-24(5-12-35-14-15-36-13-11-33)25(23-6-16-41-20-23)18-28(40-30)29(34)32-9-7-31(8-10-32)19-22-3-4-26-27(17-22)39-21-38-26/h3-4,6,16-18,20,24-25,30,33H,2,5,7-15,19,21H2,1H3
• InChIKey: PINUJYKOIXDBQU-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone (CID 4067521) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone is CCOC1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=CC(c2ccsc2)C1CCOCCOCCO.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone?

The InChIKey is PINUJYKOIXDBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O8S/c1-2-37-30-24(5-12-35-14-15-36-13-11-33)25(23-6-16-41-20-23)18-28(40-30)29(34)32-9-7-31(8-10-32)19-22-3-4-26-27(17-22)39-21-38-26/h3-4,6,16-18,20,24-25,30,33H,2,5,7-15,19,21H2,1H3.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 588.72 g/mol, XLogP of 3.21, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 4067521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).