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

C21H20N4O4S — CID 2155611

IUPACN-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H20N4O4S/c26-19(22-21-24-23-20(29-21)16-5-6-16)15-7-9-18(10-8-15)30(27,28)25-12-11-14-3-1-2-4-17(14)13-25/h1-4,7-10,16H,5-6,11-13H2,(H,22,24,26)
InChIKeyVETRVRYNQYSMNM-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.95
Rot. Bonds5

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

N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 2155611) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID2155611
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H20N4O4S/c26-19(22-21-24-23-20(29-21)16-5-6-16)15-7-9-18(10-8-15)30(27,28)25-12-11-14-3-1-2-4-17(14)13-25/h1-4,7-10,16H,5-6,11-13H2,(H,22,24,26)
InChIKeyVETRVRYNQYSMNM-UHFFFAOYSA-N
XLogP2.95
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[ethyl-(phenylmethyl)sulfamoyl]-N-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 2155679
4-(2-methylpiperidin-1-yl)sulfonyl-N-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3491426
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-((2-methylpiperidin-1-yl)sulfonyl)benzamide
CID 4294965
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(N-methyl-N-phenylsulfamoyl)benzamide
CID 2051141
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(piperidin-1-ylsulfonyl)benzamide
CID 2051160
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[(4-methyl-1-piperidinyl)sulfonyl]benzamide
CID 2051169
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 2051205
4-[benzyl(ethyl)sulfamoyl]-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)benzamide
CID 2051211
4-[benzyl(methyl)sulfamoyl]-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)benzamide
CID 2051214
4-(azepan-1-ylsulfonyl)-N-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 2051278
Ethyl 4-((4-((5-ethyl-1,3,4-oxadiazol-2-yl)carbamoyl)phenyl)sulfonyl)piperazine-1-carboxylate
CID 2155596
4-[bis(2-methylpropyl)sulfamoyl]-N-(5-ethyl-1,3,4-oxadiazol-2-yl)benzamide
CID 2155600

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 2155611) is N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is VETRVRYNQYSMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-19(22-21-24-23-20(29-21)16-5-6-16)15-7-9-18(10-8-15)30(27,28)25-12-11-14-3-1-2-4-17(14)13-25/h1-4,7-10,16H,5-6,11-13H2,(H,22,24,26).
What are the key properties of N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 424.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 2155611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).