2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole

C21H22N6O3S — CID 92590167

IUPAC2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
SMILESCCn1cc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4nccc5ccccc45)o3)C2)cn1
InChIInChI=1S/C21H22N6O3S/c1-2-26-14-17(12-23-26)31(28,29)27-11-5-7-16(13-27)20-24-25-21(30-20)19-18-8-4-3-6-15(18)9-10-22-19/h3-4,6,8-10,12,14,16H,2,5,7,11,13H2,1H3/t16-/m1/s1
InChIKeyFXTVCWMKNKDXSL-MRXNPFEDSA-N
MW438.51 g/mol
LogP3.07
Rot. Bonds5

About 2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole

2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole (PubChem CID 92590167) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
PubChem CID92590167
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
SMILESCCn1cc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4nccc5ccccc45)o3)C2)cn1
InChIInChI=1S/C21H22N6O3S/c1-2-26-14-17(12-23-26)31(28,29)27-11-5-7-16(13-27)20-24-25-21(30-20)19-18-8-4-3-6-15(18)9-10-22-19/h3-4,6,8-10,12,14,16H,2,5,7,11,13H2,1H3/t16-/m1/s1
InChIKeyFXTVCWMKNKDXSL-MRXNPFEDSA-N
XLogP3.07
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 92590169
1-[3-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110235628
2-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]imidazol-1-yl]acetamide
CID 72852742
2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 110247160
2-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110224612
2-[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 92576765
[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 92566218
1-[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 92576779
2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 92576763
2-[1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 110235511
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 110235508
2-[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 110217531

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole (CID 92590167) is 2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole is CCn1cc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4nccc5ccccc45)o3)C2)cn1.
What is the InChIKey of 2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The InChIKey is FXTVCWMKNKDXSL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-2-26-14-17(12-23-26)31(28,29)27-11-5-7-16(13-27)20-24-25-21(30-20)19-18-8-4-3-6-15(18)9-10-22-19/h3-4,6,8-10,12,14,16H,2,5,7,11,13H2,1H3/t16-/m1/s1.
What are the key properties of 2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole has a molecular weight of 438.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole is sourced from PubChem (CID 92590167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).