[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C25H21N3O2S — CID 42775776

IUPAC[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(Oc2nc(Cc3ccccc3)ns2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H21N3O2S/c29-24(28-15-14-19-8-4-5-9-21(19)17-28)20-10-12-22(13-11-20)30-25-26-23(27-31-25)16-18-6-2-1-3-7-18/h1-13H,14-17H2
InChIKeyOQGCBAXIOLKOTC-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.12
Rot. Bonds5

About [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 42775776) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID42775776
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(Oc2nc(Cc3ccccc3)ns2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H21N3O2S/c29-24(28-15-14-19-8-4-5-9-21(19)17-28)20-10-12-22(13-11-20)30-25-26-23(27-31-25)16-18-6-2-1-3-7-18/h1-13H,14-17H2
InChIKeyOQGCBAXIOLKOTC-UHFFFAOYSA-N
XLogP5.12
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 5224962
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3628935
2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 5228129
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxyphenyl]-piperidin-1-ylmethanone
CID 3610981
(2-benzyl-1,3-thiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 39877890
2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 42776860
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7288289
2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 5028109
1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 42778278
(4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3369596
2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-N-(1-phenylethyl)acetamide
CID 3509663
2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone
CID 42775869

Frequently Asked Questions

What is the IUPAC name of [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 42775776) is [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc(Oc2nc(Cc3ccccc3)ns2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is OQGCBAXIOLKOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c29-24(28-15-14-19-8-4-5-9-21(19)17-28)20-10-12-22(13-11-20)30-25-26-23(27-31-25)16-18-6-2-1-3-7-18/h1-13H,14-17H2.
What are the key properties of [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 427.53 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 42775776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).