1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C21H22N4O3S — CID 648875

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1
InChIInChI=1S/C21H22N4O3S/c1-27-17-10-8-16(9-11-17)22-13-19-23-24-21(28-19)29-14-20(26)25-12-4-6-15-5-2-3-7-18(15)25/h2-3,5,7-11,22H,4,6,12-14H2,1H3
InChIKeyQGFQXIFFVOORDZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.76
Rot. Bonds7

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 648875) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID648875
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1
InChIInChI=1S/C21H22N4O3S/c1-27-17-10-8-16(9-11-17)22-13-19-23-24-21(28-19)29-14-20(26)25-12-4-6-15-5-2-3-7-18(15)25/h2-3,5,7-11,22H,4,6,12-14H2,1H3
InChIKeyQGFQXIFFVOORDZ-UHFFFAOYSA-N
XLogP3.76
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 648875) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is QGFQXIFFVOORDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-27-17-10-8-16(9-11-17)22-13-19-23-24-21(28-19)29-14-20(26)25-12-4-6-15-5-2-3-7-18(15)25/h2-3,5,7-11,22H,4,6,12-14H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 410.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 648875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).