2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide

C34H36N4O5S — CID 25170593

IUPAC2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESCOCCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIInChI=1S/C34H36N4O5S/c1-41-18-15-36-11-13-37(14-12-36)22-30(40)35-27-10-9-24(34-32(27)26-5-2-3-8-29(26)44-34)23-6-4-7-25-28(39)21-31(43-33(23)25)38-16-19-42-20-17-38/h2-10,21H,11-20,22H2,1H3,(H,35,40)
InChIKeyQVKAQYRPHCYXHC-UHFFFAOYSA-N
MW612.75 g/mol
LogP4.87
Rot. Bonds8

About 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide

2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (PubChem CID 25170593) has the molecular formula C34H36N4O5S and a molecular weight of 612.75 g/mol. Its IUPAC name is 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
PubChem CID25170593
Molecular FormulaC34H36N4O5S
Molecular Weight612.75 g/mol
Exact Mass612.24
IUPAC Name2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESCOCCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIInChI=1S/C34H36N4O5S/c1-41-18-15-36-11-13-37(14-12-36)22-30(40)35-27-10-9-24(34-32(27)26-5-2-3-8-29(26)44-34)23-6-4-7-25-28(39)21-31(43-33(23)25)38-16-19-42-20-17-38/h2-10,21H,11-20,22H2,1H3,(H,35,40)
InChIKeyQVKAQYRPHCYXHC-UHFFFAOYSA-N
XLogP4.87
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.75
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The IUPAC name of 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (CID 25170593) is 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.
What is the SMILES notation for 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The canonical SMILES for 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is COCCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1.
What is the InChIKey of 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The InChIKey is QVKAQYRPHCYXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O5S/c1-41-18-15-36-11-13-37(14-12-36)22-30(40)35-27-10-9-24(34-32(27)26-5-2-3-8-29(26)44-34)23-6-4-7-25-28(39)21-31(43-33(23)25)38-16-19-42-20-17-38/h2-10,21H,11-20,22H2,1H3,(H,35,40).
What are the key properties of 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide has a molecular weight of 612.75 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is sourced from PubChem (CID 25170593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).