4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

C19H17N5O3S2 — CID 5033108

IUPAC4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)cc1
InChIInChI=1S/C19H17N5O3S2/c1-27-13-8-6-12(7-9-13)20-18-22-23-19(29-18)28-11-17(26)24-10-16(25)21-14-4-2-3-5-15(14)24/h2-9H,10-11H2,1H3,(H,20,22)(H,21,25)
InChIKeyLCUPIHRFINATRG-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.37
Rot. Bonds6

About 4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 5033108) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID5033108
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Name4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)cc1
InChIInChI=1S/C19H17N5O3S2/c1-27-13-8-6-12(7-9-13)20-18-22-23-19(29-18)28-11-17(26)24-10-16(25)21-14-4-2-3-5-15(14)24/h2-9H,10-11H2,1H3,(H,20,22)(H,21,25)
InChIKeyLCUPIHRFINATRG-UHFFFAOYSA-N
XLogP3.37
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 5033108) is 4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is COc1ccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)cc1.
What is the InChIKey of 4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is LCUPIHRFINATRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-27-13-8-6-12(7-9-13)20-18-22-23-19(29-18)28-11-17(26)24-10-16(25)21-14-4-2-3-5-15(14)24/h2-9H,10-11H2,1H3,(H,20,22)(H,21,25).
What are the key properties of 4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 427.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 5033108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).