3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide

C36H40N4O6S — CID 71818726

About 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide

3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide (PubChem CID 71818726) has the molecular formula C36H40N4O6S and a molecular weight of 656.81 g/mol. Its IUPAC name is 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
• PubChem CID: 71818726
• Molecular Formula: C36H40N4O6S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.27
• IUPAC Name: 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
• SMILES: O=C(CCN1CCN(CCOCCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
• InChI: InChI=1S/C36H40N4O6S/c41-19-23-45-20-16-39-14-12-38(13-15-39)11-10-32(43)37-29-9-8-26(36-34(29)28-4-1-2-7-31(28)47-36)25-5-3-6-27-30(42)24-33(46-35(25)27)40-17-21-44-22-18-40/h1-9,24,41H,10-23H2,(H,37,43)
• InChIKey: MWPHIKVBDOYVMC-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 107.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
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 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?

The IUPAC name of 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide (CID 71818726) is 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide.

What is the SMILES notation for 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?

The canonical SMILES for 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide is O=C(CCN1CCN(CCOCCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.

What is the InChIKey of 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?

The InChIKey is MWPHIKVBDOYVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O6S/c41-19-23-45-20-16-39-14-12-38(13-15-39)11-10-32(43)37-29-9-8-26(36-34(29)28-4-1-2-7-31(28)47-36)25-5-3-6-27-30(42)24-33(46-35(25)27)40-17-21-44-22-18-40/h1-9,24,41H,10-23H2,(H,37,43).

What are the key properties of 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?

3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide has a molecular weight of 656.81 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide is sourced from PubChem (CID 71818726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).