4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

C20H18N4O4S — CID 2562515

IUPAC4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1cccc(OCc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)o2)c1
InChIInChI=1S/C20H18N4O4S/c1-13-5-4-6-14(9-13)27-11-18-22-23-20(28-18)29-12-19(26)24-10-17(25)21-15-7-2-3-8-16(15)24/h2-9H,10-12H2,1H3,(H,21,25)
InChIKeyHGVKJSGEDVXXMK-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.03
Rot. Bonds6

About 4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2562515) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2562515
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1cccc(OCc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)o2)c1
InChIInChI=1S/C20H18N4O4S/c1-13-5-4-6-14(9-13)27-11-18-22-23-20(28-18)29-12-19(26)24-10-17(25)21-15-7-2-3-8-16(15)24/h2-9H,10-12H2,1H3,(H,21,25)
InChIKeyHGVKJSGEDVXXMK-UHFFFAOYSA-N
XLogP3.03
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 2562515) is 4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is Cc1cccc(OCc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)o2)c1.
What is the InChIKey of 4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is HGVKJSGEDVXXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-13-5-4-6-14(9-13)27-11-18-22-23-20(28-18)29-12-19(26)24-10-17(25)21-15-7-2-3-8-16(15)24/h2-9H,10-12H2,1H3,(H,21,25).
What are the key properties of 4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 410.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2562515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).