3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole

C17H20N4OS — CID 42885951

IUPAC3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole
SMILESCc1nc2ccccc2nc1SC(C)c1nc(C(C)(C)C)no1
InChIInChI=1S/C17H20N4OS/c1-10-15(19-13-9-7-6-8-12(13)18-10)23-11(2)14-20-16(21-22-14)17(3,4)5/h6-9,11H,1-5H3
InChIKeyQFIXIPNCLWDHFG-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.47
Rot. Bonds3

About 3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole (PubChem CID 42885951) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole
PubChem CID42885951
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole
SMILESCc1nc2ccccc2nc1SC(C)c1nc(C(C)(C)C)no1
InChIInChI=1S/C17H20N4OS/c1-10-15(19-13-9-7-6-8-12(13)18-10)23-11(2)14-20-16(21-22-14)17(3,4)5/h6-9,11H,1-5H3
InChIKeyQFIXIPNCLWDHFG-UHFFFAOYSA-N
XLogP4.47
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole (CID 42885951) is 3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole is Cc1nc2ccccc2nc1SC(C)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole?
The InChIKey is QFIXIPNCLWDHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-10-15(19-13-9-7-6-8-12(13)18-10)23-11(2)14-20-16(21-22-14)17(3,4)5/h6-9,11H,1-5H3.
What are the key properties of 3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole has a molecular weight of 328.44 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42885951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).