8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline

C21H19N5O5S — CID 4789312

IUPAC8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline
SMILESc1csc(-c2nnc(COc3nc4cc5c(cc4nc3N3CCOCC3)OCCO5)o2)c1
InChIInChI=1S/C21H19N5O5S/c1-2-17(32-9-1)20-25-24-18(31-20)12-30-21-19(26-3-5-27-6-4-26)22-13-10-15-16(11-14(13)23-21)29-8-7-28-15/h1-2,9-11H,3-8,12H2
InChIKeyNCGUCABOCASMDP-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.93
Rot. Bonds5

About 8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline

8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline (PubChem CID 4789312) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline.

Molecular Properties

Compound Name8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline
PubChem CID4789312
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline
SMILESc1csc(-c2nnc(COc3nc4cc5c(cc4nc3N3CCOCC3)OCCO5)o2)c1
InChIInChI=1S/C21H19N5O5S/c1-2-17(32-9-1)20-25-24-18(31-20)12-30-21-19(26-3-5-27-6-4-26)22-13-10-15-16(11-14(13)23-21)29-8-7-28-15/h1-2,9-11H,3-8,12H2
InChIKeyNCGUCABOCASMDP-UHFFFAOYSA-N
XLogP2.93
TPSA104.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline?
The IUPAC name of 8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline (CID 4789312) is 8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline.
What is the SMILES notation for 8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline?
The canonical SMILES for 8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline is c1csc(-c2nnc(COc3nc4cc5c(cc4nc3N3CCOCC3)OCCO5)o2)c1.
What is the InChIKey of 8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline?
The InChIKey is NCGUCABOCASMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-2-17(32-9-1)20-25-24-18(31-20)12-30-21-19(26-3-5-27-6-4-26)22-13-10-15-16(11-14(13)23-21)29-8-7-28-15/h1-2,9-11H,3-8,12H2.
What are the key properties of 8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline?
8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline has a molecular weight of 453.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-morpholin-4-yl-7-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoxaline is sourced from PubChem (CID 4789312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).