4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C25H22N4O5S — CID 2158937

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)c1
InChIInChI=1S/C25H22N4O5S/c1-33-21-8-4-7-19(15-21)24-27-28-25(34-24)26-23(30)18-9-11-22(12-10-18)35(31,32)29-14-13-17-5-2-3-6-20(17)16-29/h2-12,15H,13-14,16H2,1H3,(H,26,28,30)
InChIKeyHCTQWTFCSUXNRN-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.74
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 2158937) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID2158937
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)c1
InChIInChI=1S/C25H22N4O5S/c1-33-21-8-4-7-19(15-21)24-27-28-25(34-24)26-23(30)18-9-11-22(12-10-18)35(31,32)29-14-13-17-5-2-3-6-20(17)16-29/h2-12,15H,13-14,16H2,1H3,(H,26,28,30)
InChIKeyHCTQWTFCSUXNRN-UHFFFAOYSA-N
XLogP3.74
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16831180
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43975638
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44922063
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 2158980
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 18558661
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide
CID 4125363
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975113
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 5079667
1-(4-chlorophenyl)sulfonyl-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidine-4-carboxamide
CID 16824109
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 41028239
N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41228458
N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 3346875

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 2158937) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)c1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is HCTQWTFCSUXNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-33-21-8-4-7-19(15-21)24-27-28-25(34-24)26-23(30)18-9-11-22(12-10-18)35(31,32)29-14-13-17-5-2-3-6-20(17)16-29/h2-12,15H,13-14,16H2,1H3,(H,26,28,30).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 490.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 2158937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).