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

C33H34N4O5S — CID 25172265

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESO=C(CN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C33H34N4O5S/c38-17-14-35-10-12-36(13-11-35)21-29(40)34-26-9-8-23(33-31(26)25-4-1-2-7-28(25)43-33)22-5-3-6-24-27(39)20-30(42-32(22)24)37-15-18-41-19-16-37/h1-9,20,38H,10-19,21H2,(H,34,40)
InChIKeyQPJUVRIRYLMERM-UHFFFAOYSA-N
MW598.73 g/mol
LogP4.21
Rot. Bonds7

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

2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (PubChem CID 25172265) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
PubChem CID25172265
Molecular FormulaC33H34N4O5S
Molecular Weight598.73 g/mol
Exact Mass598.22
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
SMILESO=C(CN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C33H34N4O5S/c38-17-14-35-10-12-36(13-11-35)21-29(40)34-26-9-8-23(33-31(26)25-4-1-2-7-28(25)43-33)22-5-3-6-24-27(39)20-30(42-32(22)24)37-15-18-41-19-16-37/h1-9,20,38H,10-19,21H2,(H,34,40)
InChIKeyQPJUVRIRYLMERM-UHFFFAOYSA-N
XLogP4.21
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide (CID 25172265) is 2-[4-(2-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is O=C(CN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
The InChIKey is QPJUVRIRYLMERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5S/c38-17-14-35-10-12-36(13-11-35)21-29(40)34-26-9-8-23(33-31(26)25-4-1-2-7-28(25)43-33)22-5-3-6-24-27(39)20-30(42-32(22)24)37-15-18-41-19-16-37/h1-9,20,38H,10-19,21H2,(H,34,40).
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide?
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide has a molecular weight of 598.73 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide is sourced from PubChem (CID 25172265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).