4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide

C20H20N4O4S — CID 86878423

IUPAC4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
SMILESCc1noc(-c2ccc(C(=O)Nc3cccc4c3CCN(S(C)(=O)=O)C4)cc2)n1
InChIInChI=1S/C20H20N4O4S/c1-13-21-20(28-23-13)15-8-6-14(7-9-15)19(25)22-18-5-3-4-16-12-24(29(2,26)27)11-10-17(16)18/h3-9H,10-12H2,1-2H3,(H,22,25)
InChIKeyYYZCLLWCBWPWGW-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.62
Rot. Bonds4

About 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide

4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide (PubChem CID 86878423) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
PubChem CID86878423
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
SMILESCc1noc(-c2ccc(C(=O)Nc3cccc4c3CCN(S(C)(=O)=O)C4)cc2)n1
InChIInChI=1S/C20H20N4O4S/c1-13-21-20(28-23-13)15-8-6-14(7-9-15)19(25)22-18-5-3-4-16-12-24(29(2,26)27)11-10-17(16)18/h3-9H,10-12H2,1-2H3,(H,22,25)
InChIKeyYYZCLLWCBWPWGW-UHFFFAOYSA-N
XLogP2.62
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide
CID 86878454
3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide
CID 86878385
4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 86878447
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 36715719
3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide
CID 86890472
N-[2-(4-ethylpiperazin-1-yl)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 46553493
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
CID 86878500
N-[3-(methylcarbamoylamino)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 33439699
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[1,5-a]pyridine-6-carboxamide
CID 126806060
N-(4-iodo-2-methylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 46549727
N-[4-(methylcarbamoylamino)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 134050975
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86900791

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide?
The IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide (CID 86878423) is 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide.
What is the SMILES notation for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide?
The canonical SMILES for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide is Cc1noc(-c2ccc(C(=O)Nc3cccc4c3CCN(S(C)(=O)=O)C4)cc2)n1.
What is the InChIKey of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide?
The InChIKey is YYZCLLWCBWPWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-13-21-20(28-23-13)15-8-6-14(7-9-15)19(25)22-18-5-3-4-16-12-24(29(2,26)27)11-10-17(16)18/h3-9H,10-12H2,1-2H3,(H,22,25).
What are the key properties of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide?
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide has a molecular weight of 412.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide is sourced from PubChem (CID 86878423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).