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

C19H17N5O3S2 — CID 2559189

IUPAC4-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1cccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)c1
InChIInChI=1S/C19H17N5O3S2/c1-27-13-6-4-5-12(9-13)20-18-22-23-19(29-18)28-11-17(26)24-10-16(25)21-14-7-2-3-8-15(14)24/h2-9H,10-11H2,1H3,(H,20,22)(H,21,25)
InChIKeyOIASVIPLQMNOKH-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.37
Rot. Bonds6

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

4-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2559189) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2559189
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Name4-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1cccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)c1
InChIInChI=1S/C19H17N5O3S2/c1-27-13-6-4-5-12(9-13)20-18-22-23-19(29-18)28-11-17(26)24-10-16(25)21-14-7-2-3-8-15(14)24/h2-9H,10-11H2,1H3,(H,20,22)(H,21,25)
InChIKeyOIASVIPLQMNOKH-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-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 1452080
4-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2611413
1-(3-Methoxyphenyl)-3-[5-(2-methyl-1-piperidinyl)-1,3,4-thiadiazol-2-yl]urea
CID 3457780
N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-N'-(3-methoxyphenyl)urea
CID 4295383
4-[2-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 5033108
1-(3-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 50802295
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2559248
2-[[5-(3-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2559488
1-(2,6-Dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2998079
2-((5-(3-cyclohexylureido)-1,3,4-thiadiazol-2-yl)thio)-N-(3-methoxyphenyl)acetamide
CID 7385297
1-(3-Methoxyphenyl)-3-{5-[({7-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802184
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2384562

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 2559189) is 4-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is COc1cccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)c1.
What is the InChIKey of 4-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is OIASVIPLQMNOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-27-13-6-4-5-12(9-13)20-18-22-23-19(29-18)28-11-17(26)24-10-16(25)21-14-7-2-3-8-15(14)24/h2-9H,10-11H2,1H3,(H,20,22)(H,21,25).
What are the key properties of 4-[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[5-(3-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-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2559189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).