1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone

C34H34Cl2N4O5S — CID 68527391

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone (PubChem CID 68527391) has the molecular formula C34H34Cl2N4O5S and a molecular weight of 681.64 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone
• PubChem CID: 68527391
• Molecular Formula: C34H34Cl2N4O5S
• Molecular Weight: 681.64 g/mol
• Exact Mass: 680.16
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone
• SMILES: COc1cc(CCNCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Oc1ccc(Sc2ccc(Cl)c(Cl)c2)cn1
• InChI: InChI=1S/C34H34Cl2N4O5S/c1-42-31-16-23(2-8-30(31)45-33-9-5-26(19-38-33)46-25-4-6-27(35)28(36)18-25)10-11-37-20-34(41)40-14-12-39(13-15-40)21-24-3-7-29-32(17-24)44-22-43-29/h2-9,16-19,37H,10-15,20-22H2,1H3
• InChIKey: DLOXEBVXDQSNFG-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.64
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone (CID 68527391) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone is COc1cc(CCNCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Oc1ccc(Sc2ccc(Cl)c(Cl)c2)cn1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone?

The InChIKey is DLOXEBVXDQSNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2N4O5S/c1-42-31-16-23(2-8-30(31)45-33-9-5-26(19-38-33)46-25-4-6-27(35)28(36)18-25)10-11-37-20-34(41)40-14-12-39(13-15-40)21-24-3-7-29-32(17-24)44-22-43-29/h2-9,16-19,37H,10-15,20-22H2,1H3.

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone has a molecular weight of 681.64 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-[[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]oxy]-3-methoxyphenyl]ethylamino]ethanone is sourced from PubChem (CID 68527391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).