2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole

C18H22N4O2S — CID 134001445

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
SMILESCC(Cc1nnc(SCc2noc(C(C)(C)C)n2)o1)c1ccccc1
InChIInChI=1S/C18H22N4O2S/c1-12(13-8-6-5-7-9-13)10-15-20-21-17(23-15)25-11-14-19-16(24-22-14)18(2,3)4/h5-9,12H,10-11H2,1-4H3
InChIKeyBANJWUQZDDXZJM-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.39
Rot. Bonds6

About 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole (PubChem CID 134001445) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
PubChem CID134001445
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
SMILESCC(Cc1nnc(SCc2noc(C(C)(C)C)n2)o1)c1ccccc1
InChIInChI=1S/C18H22N4O2S/c1-12(13-8-6-5-7-9-13)10-15-20-21-17(23-15)25-11-14-19-16(24-22-14)18(2,3)4/h5-9,12H,10-11H2,1-4H3
InChIKeyBANJWUQZDDXZJM-UHFFFAOYSA-N
XLogP4.39
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 134021413
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 78766237
2-methyl-5-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 78766183
2-(2-phenylethylsulfanyl)-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 78766246
2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole
CID 124884904
4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile
CID 78766226
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 55923619
2-(3-phenoxypropylsulfanyl)-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 75855804
2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 112786762
ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116699811
N-phenyl-2-[4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 60588659
N-(4-tert-butylphenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 112786699

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole (CID 134001445) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole is CC(Cc1nnc(SCc2noc(C(C)(C)C)n2)o1)c1ccccc1.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The InChIKey is BANJWUQZDDXZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12(13-8-6-5-7-9-13)10-15-20-21-17(23-15)25-11-14-19-16(24-22-14)18(2,3)4/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole has a molecular weight of 358.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 134001445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).