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

C31H30N4O4S — CID 71817378

IUPACN-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide
SMILESO=C(CN1CCNCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C31H30N4O4S/c36-25-18-28(35-14-16-38-17-15-35)39-30-20(5-3-6-22(25)30)21-8-9-24(33-27(37)19-34-12-10-32-11-13-34)29-23-4-1-2-7-26(23)40-31(21)29/h1-9,18,32H,10-17,19H2,(H,33,37)
InChIKeyBTMHRDSTPWZKMJ-UHFFFAOYSA-N
MW554.67 g/mol
LogP4.51
Rot. Bonds5

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

N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide (PubChem CID 71817378) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide
PubChem CID71817378
Molecular FormulaC31H30N4O4S
Molecular Weight554.67 g/mol
Exact Mass554.20
IUPAC NameN-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide
SMILESO=C(CN1CCNCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C31H30N4O4S/c36-25-18-28(35-14-16-38-17-15-35)39-30-20(5-3-6-22(25)30)21-8-9-24(33-27(37)19-34-12-10-32-11-13-34)29-23-4-1-2-7-26(23)40-31(21)29/h1-9,18,32H,10-17,19H2,(H,33,37)
InChIKeyBTMHRDSTPWZKMJ-UHFFFAOYSA-N
XLogP4.51
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide?
The IUPAC name of N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide (CID 71817378) is N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide is O=C(CN1CCNCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.
What is the InChIKey of N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide?
The InChIKey is BTMHRDSTPWZKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c36-25-18-28(35-14-16-38-17-15-35)39-30-20(5-3-6-22(25)30)21-8-9-24(33-27(37)19-34-12-10-32-11-13-34)29-23-4-1-2-7-26(23)40-31(21)29/h1-9,18,32H,10-17,19H2,(H,33,37).
What are the key properties of N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide?
N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide has a molecular weight of 554.67 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 71817378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).