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

C38H35FN4O4S — CID 71818872

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

3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide (PubChem CID 71818872) has the molecular formula C38H35FN4O4S and a molecular weight of 662.79 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
• PubChem CID: 71818872
• Molecular Formula: C38H35FN4O4S
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.24
• IUPAC Name: 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
• SMILES: O=C(CCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
• InChI: InChI=1S/C38H35FN4O4S/c39-25-8-10-26(11-9-25)42-18-16-41(17-19-42)15-14-34(45)40-31-13-12-28(38-36(31)30-4-1-2-7-33(30)48-38)27-5-3-6-29-32(44)24-35(47-37(27)29)43-20-22-46-23-21-43/h1-13,24H,14-23H2,(H,40,45)
• InChIKey: UHVZJGLMCCENGN-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?

The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide (CID 71818872) is 3-[4-(4-fluorophenyl)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-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?

The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide is O=C(CCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.

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

The InChIKey is UHVZJGLMCCENGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN4O4S/c39-25-8-10-26(11-9-25)42-18-16-41(17-19-42)15-14-34(45)40-31-13-12-28(38-36(31)30-4-1-2-7-33(30)48-38)27-5-3-6-29-32(44)24-35(47-37(27)29)43-20-22-46-23-21-43/h1-13,24H,14-23H2,(H,40,45).

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

3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide has a molecular weight of 662.79 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide is sourced from PubChem (CID 71818872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).