2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole

C21H19N3O2S2 — CID 8001678

IUPAC2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole
SMILESc1csc(-c2cc(-c3nnc(SC[C@@H]4CCCCO4)o3)c3ccccc3n2)c1
InChIInChI=1S/C21H19N3O2S2/c1-2-8-17-15(7-1)16(12-18(22-17)19-9-5-11-27-19)20-23-24-21(26-20)28-13-14-6-3-4-10-25-14/h1-2,5,7-9,11-12,14H,3-4,6,10,13H2/t14-/m0/s1
InChIKeyDNSONBSJEGMJIM-AWEZNQCLSA-N
MW409.54 g/mol
LogP5.67
Rot. Bonds5

About 2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole

2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole (PubChem CID 8001678) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole
PubChem CID8001678
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole
SMILESc1csc(-c2cc(-c3nnc(SC[C@@H]4CCCCO4)o3)c3ccccc3n2)c1
InChIInChI=1S/C21H19N3O2S2/c1-2-8-17-15(7-1)16(12-18(22-17)19-9-5-11-27-19)20-23-24-21(26-20)28-13-14-6-3-4-10-25-14/h1-2,5,7-9,11-12,14H,3-4,6,10,13H2/t14-/m0/s1
InChIKeyDNSONBSJEGMJIM-AWEZNQCLSA-N
XLogP5.67
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(4-phenylphenyl)-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole
CID 2526582
2-(2-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 95300425
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 98419585
[(2S)-oxolan-2-yl]methyl 2-thiophen-2-ylquinoline-4-carboxylate
CID 94829407
1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 17375034
4-phenyl-2-thiophen-2-ylquinoline
CID 8966250
2-(oxolan-2-ylmethylsulfanyl)-5-(1H-pyrrol-2-yl)-1,3,4-oxadiazole
CID 135579827
3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 27716321
4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
CID 3915883
2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7987095
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 41250707

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole (CID 8001678) is 2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole is c1csc(-c2cc(-c3nnc(SC[C@@H]4CCCCO4)o3)c3ccccc3n2)c1.
What is the InChIKey of 2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole?
The InChIKey is DNSONBSJEGMJIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-2-8-17-15(7-1)16(12-18(22-17)19-9-5-11-27-19)20-23-24-21(26-20)28-13-14-6-3-4-10-25-14/h1-2,5,7-9,11-12,14H,3-4,6,10,13H2/t14-/m0/s1.
What are the key properties of 2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole?
2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole has a molecular weight of 409.54 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 8001678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).