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

C19H17N5O3S2 — CID 2611413

IUPAC4-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)s1
InChIInChI=1S/C19H17N5O3S2/c1-27-15-9-5-3-7-13(15)21-18-22-23-19(29-18)28-11-17(26)24-10-16(25)20-12-6-2-4-8-14(12)24/h2-9H,10-11H2,1H3,(H,20,25)(H,21,22)
InChIKeyYJBZEVBHZQPGKC-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.37
Rot. Bonds6

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

4-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2611413) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2611413
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Name4-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)s1
InChIInChI=1S/C19H17N5O3S2/c1-27-15-9-5-3-7-13(15)21-18-22-23-19(29-18)28-11-17(26)24-10-16(25)20-12-6-2-4-8-14(12)24/h2-9H,10-11H2,1H3,(H,20,25)(H,21,22)
InChIKeyYJBZEVBHZQPGKC-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

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

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Related Compounds

Cyclopropanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 647958
2-Ethyl-N-(5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-butyramide
CID 652121
Cyclobutanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 655694
2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2090625
7-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2100312
1-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]-2-pyrrolidinone
CID 2611539
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3220474
4-[2-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 5033108
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-acetamide
CID 6603474
N-cyclopropyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16277998
1-(2-Methoxyphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802245
1-(2-Methoxyphenyl)-3-{5-[({8-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802246

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 2611413) is 4-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is COc1ccccc1Nc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)s1.
What is the InChIKey of 4-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is YJBZEVBHZQPGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-27-15-9-5-3-7-13(15)21-18-22-23-19(29-18)28-11-17(26)24-10-16(25)20-12-6-2-4-8-14(12)24/h2-9H,10-11H2,1H3,(H,20,25)(H,21,22).
What are the key properties of 4-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[5-(2-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-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2611413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).