3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide

C16H15N3O3S — CID 126840136

IUPAC3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(c2nc(-c3nccc4ccccc34)no2)C1
InChIInChI=1S/C16H15N3O3S/c20-23(21)9-3-5-12(10-23)16-18-15(19-22-16)14-13-6-2-1-4-11(13)7-8-17-14/h1-2,4,6-8,12H,3,5,9-10H2
InChIKeyHQVLTPXWRFCYTD-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.58
Rot. Bonds2

About 3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide

3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide (PubChem CID 126840136) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide
PubChem CID126840136
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(c2nc(-c3nccc4ccccc34)no2)C1
InChIInChI=1S/C16H15N3O3S/c20-23(21)9-3-5-12(10-23)16-18-15(19-22-16)14-13-6-2-1-4-11(13)7-8-17-14/h1-2,4,6-8,12H,3,5,9-10H2
InChIKeyHQVLTPXWRFCYTD-UHFFFAOYSA-N
XLogP2.58
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclopentan-1-one
CID 63949890
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
CID 154769724
4-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-N-methylpiperidine-1-sulfonamide
CID 126802572
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 63948617
4-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-1-(2-methylpropyl)pyrrolidin-2-one
CID 139000989
2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 63903667
1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
CID 63950495
(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methanol
CID 63947643
(2R)-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)morpholine
CID 120834903
(2R)-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)morpholine;hydrochloride
CID 120834902
3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde
CID 63949892
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid
CID 63948422

Frequently Asked Questions

What is the IUPAC name of 3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide?
The IUPAC name of 3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide (CID 126840136) is 3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide?
The canonical SMILES for 3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide is O=S1(=O)CCCC(c2nc(-c3nccc4ccccc34)no2)C1.
What is the InChIKey of 3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide?
The InChIKey is HQVLTPXWRFCYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c20-23(21)9-3-5-12(10-23)16-18-15(19-22-16)14-13-6-2-1-4-11(13)7-8-17-14/h1-2,4,6-8,12H,3,5,9-10H2.
What are the key properties of 3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide?
3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide has a molecular weight of 329.38 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide is sourced from PubChem (CID 126840136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).