3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole

C15H17N3OS2 — CID 104915398

IUPAC3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
SMILESc1ccc2c(c1)CN[C@@H](c1nc(C3CSCCS3)no1)C2
InChIInChI=1S/C15H17N3OS2/c1-2-4-11-8-16-12(7-10(11)3-1)15-17-14(18-19-15)13-9-20-5-6-21-13/h1-4,12-13,16H,5-9H2/t12-,13?/m1/s1
InChIKeyRCLSXWRJMJSIAN-PZORYLMUSA-N
MW319.46 g/mol
LogP2.98
Rot. Bonds2

About 3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole

3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole (PubChem CID 104915398) has the molecular formula C15H17N3OS2 and a molecular weight of 319.46 g/mol. Its IUPAC name is 3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
PubChem CID104915398
Molecular FormulaC15H17N3OS2
Molecular Weight319.46 g/mol
Exact Mass319.08
IUPAC Name3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
SMILESc1ccc2c(c1)CN[C@@H](c1nc(C3CSCCS3)no1)C2
InChIInChI=1S/C15H17N3OS2/c1-2-4-11-8-16-12(7-10(11)3-1)15-17-14(18-19-15)13-9-20-5-6-21-13/h1-4,12-13,16H,5-9H2/t12-,13?/m1/s1
InChIKeyRCLSXWRJMJSIAN-PZORYLMUSA-N
XLogP2.98
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,4-dithian-2-yl)-5-[(3R)-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
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201621
3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104895668
5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 28539833
5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole-3-carboxamide
CID 102790405
N,N-diethyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazol-3-amine
CID 116806191
5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole
CID 104915425
3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 100689851
3-(2,3-dihydro-1H-inden-1-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole
CID 82902403
3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104895631
N-cyclopropyl-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole-3-carboxamide
CID 102790954
3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104895641

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole (CID 104915398) is 3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole is c1ccc2c(c1)CN[C@@H](c1nc(C3CSCCS3)no1)C2.
What is the InChIKey of 3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
The InChIKey is RCLSXWRJMJSIAN-PZORYLMUSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-2-4-11-8-16-12(7-10(11)3-1)15-17-14(18-19-15)13-9-20-5-6-21-13/h1-4,12-13,16H,5-9H2/t12-,13?/m1/s1.
What are the key properties of 3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole has a molecular weight of 319.46 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104915398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).