3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole

C13H15N3O3S — CID 104895631

IUPAC3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)Cc1noc([C@@H]2Cc3ccccc3CN2)n1
InChIInChI=1S/C13H15N3O3S/c1-20(17,18)8-12-15-13(19-16-12)11-6-9-4-2-3-5-10(9)7-14-11/h2-5,11,14H,6-8H2,1H3/t11-/m0/s1
InChIKeyCYBARCCEGPDARP-NSHDSACASA-N
MW293.35 g/mol
LogP1.00
Rot. Bonds3

About 3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole

3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole (PubChem CID 104895631) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
PubChem CID104895631
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)Cc1noc([C@@H]2Cc3ccccc3CN2)n1
InChIInChI=1S/C13H15N3O3S/c1-20(17,18)8-12-15-13(19-16-12)11-6-9-4-2-3-5-10(9)7-14-11/h2-5,11,14H,6-8H2,1H3/t11-/m0/s1
InChIKeyCYBARCCEGPDARP-NSHDSACASA-N
XLogP1.00
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
CID 79404336
3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104895641
N,N-diethyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazol-3-amine
CID 116806191
3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104895668
5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole-3-carboxamide
CID 102790405
5-(2,3-dihydro-1H-indol-3-yl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 80565226
5-cyclopropyl-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47395992
N-cyclopropyl-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole-3-carboxamide
CID 102790954
5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 28539833
3-(1-methylpyrazol-4-yl)-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
CID 65196042
5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole
CID 104915425
3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104915398

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole (CID 104895631) is 3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole is CS(=O)(=O)Cc1noc([C@@H]2Cc3ccccc3CN2)n1.
What is the InChIKey of 3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
The InChIKey is CYBARCCEGPDARP-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-20(17,18)8-12-15-13(19-16-12)11-6-9-4-2-3-5-10(9)7-14-11/h2-5,11,14H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of 3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole has a molecular weight of 293.35 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104895631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).