2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole

C20H19N3OS2 — CID 96528286

IUPAC2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole
SMILESC[C@H](c1ccc2ccccc2n1)[C@@H](C)Sc1nnc(Cc2cccs2)o1
InChIInChI=1S/C20H19N3OS2/c1-13(17-10-9-15-6-3-4-8-18(15)21-17)14(2)26-20-23-22-19(24-20)12-16-7-5-11-25-16/h3-11,13-14H,12H2,1-2H3/t13-,14+/m0/s1
InChIKeyXXJYNXIEGTUKHZ-UONOGXRCSA-N
MW381.53 g/mol
LogP5.55
Rot. Bonds6

About 2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole

2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole (PubChem CID 96528286) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole
PubChem CID96528286
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC Name2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole
SMILESC[C@H](c1ccc2ccccc2n1)[C@@H](C)Sc1nnc(Cc2cccs2)o1
InChIInChI=1S/C20H19N3OS2/c1-13(17-10-9-15-6-3-4-8-18(15)21-17)14(2)26-20-23-22-19(24-20)12-16-7-5-11-25-16/h3-11,13-14H,12H2,1-2H3/t13-,14+/m0/s1
InChIKeyXXJYNXIEGTUKHZ-UONOGXRCSA-N
XLogP5.55
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

(2S)-N,N-dimethyl-2-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 95168572
2-methyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole
CID 131065798
5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 16768121
2-quinolin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 17438384
N-ethyl-2-quinolin-2-ylpentan-3-amine
CID 63560957
(1S)-1-quinolin-2-ylethanamine;hydrochloride
CID 171236571
(1R)-1-quinolin-2-ylethanamine;hydrochloride
CID 171216934
phenyl-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62071471
[3-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]oxetan-3-yl]methanol
CID 111975971
methane;2-propan-2-ylquinoline
CID 161334581
2-[(1R)-1-fluoroethyl]quinoline
CID 146161668
2-(1-chloroethyl)quinoline
CID 14750485

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole (CID 96528286) is 2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole is C[C@H](c1ccc2ccccc2n1)[C@@H](C)Sc1nnc(Cc2cccs2)o1.
What is the InChIKey of 2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole?
The InChIKey is XXJYNXIEGTUKHZ-UONOGXRCSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-13(17-10-9-15-6-3-4-8-18(15)21-17)14(2)26-20-23-22-19(24-20)12-16-7-5-11-25-16/h3-11,13-14H,12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole?
2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole has a molecular weight of 381.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-quinolin-2-ylbutan-2-yl]sulfanyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 96528286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).