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

C27H34N2O6S — CID 6667313

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 6667313) has the molecular formula C27H34N2O6S and a molecular weight of 514.64 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-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]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
• PubChem CID: 6667313
• Molecular Formula: C27H34N2O6S
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.21
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
• SMILES: CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=CC(c2ccsc2)[C@H]1CCCO
• InChI: InChI=1S/C27H34N2O6S/c1-2-32-27-21(4-3-12-30)22(20-7-13-36-17-20)15-25(35-27)26(31)29-10-8-28(9-11-29)16-19-5-6-23-24(14-19)34-18-33-23/h5-7,13-15,17,21-22,27,30H,2-4,8-12,16,18H2,1H3/t21-,22?,27+/m1/s1
• InChIKey: LGHAJDPQKCGPNL-YPBQFBTBSA-N
• XLogP: 3.57
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-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]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone (CID 6667313) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-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]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-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]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone is CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=CC(c2ccsc2)[C@H]1CCCO.

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

The InChIKey is LGHAJDPQKCGPNL-YPBQFBTBSA-N. The full InChI is InChI=1S/C27H34N2O6S/c1-2-32-27-21(4-3-12-30)22(20-7-13-36-17-20)15-25(35-27)26(31)29-10-8-28(9-11-29)16-19-5-6-23-24(14-19)34-18-33-23/h5-7,13-15,17,21-22,27,30H,2-4,8-12,16,18H2,1H3/t21-,22?,27+/m1/s1.

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 514.64 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 6667313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).