pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C21H22N4O2S — CID 47039341

IUPACpyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1Cc1nc(-c2ccsc2)no1)N1CCCC1
InChIInChI=1S/C21H22N4O2S/c26-21(24-8-3-4-9-24)18-11-15-5-1-2-6-16(15)12-25(18)13-19-22-20(23-27-19)17-7-10-28-14-17/h1-2,5-7,10,14,18H,3-4,8-9,11-13H2
InChIKeyGNDFQPWIGPATLZ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.35
Rot. Bonds4

About pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone

pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 47039341) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID47039341
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Namepyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1Cc1nc(-c2ccsc2)no1)N1CCCC1
InChIInChI=1S/C21H22N4O2S/c26-21(24-8-3-4-9-24)18-11-15-5-1-2-6-16(15)12-25(18)13-19-22-20(23-27-19)17-7-10-28-14-17/h1-2,5-7,10,14,18H,3-4,8-9,11-13H2
InChIKeyGNDFQPWIGPATLZ-UHFFFAOYSA-N
XLogP3.35
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 120750800
methyl (2R)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylate
CID 79835245
(1R)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95618047
(3R)-N-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 34202896
N,N-dimethyl-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 71943818
[(3R)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 51952788
1-[(2R)-2-[(2S)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95319673
[(1S,2R)-2-methylcyclopropyl]-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 38219276
(3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040166
3-methyl-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylic acid
CID 107072199
2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443177
(3R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 34203188

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 47039341) is pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone is O=C(C1Cc2ccccc2CN1Cc1nc(-c2ccsc2)no1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is GNDFQPWIGPATLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-21(24-8-3-4-9-24)18-11-15-5-1-2-6-16(15)12-25(18)13-19-22-20(23-27-19)17-7-10-28-14-17/h1-2,5-7,10,14,18H,3-4,8-9,11-13H2.
What are the key properties of pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 394.50 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 47039341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).