2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

C21H20N4O2S — CID 8528974

IUPAC2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCc3nc(-c4ccc(C(C)C)cc4)no3)o2)cc1
InChIInChI=1S/C21H20N4O2S/c1-13(2)15-8-10-16(11-9-15)19-22-18(27-25-19)12-28-21-24-23-20(26-21)17-6-4-14(3)5-7-17/h4-11,13H,12H2,1-3H3
InChIKeyASLGLNUOUONAOF-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.51
Rot. Bonds6

About 2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 8528974) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID8528974
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCc3nc(-c4ccc(C(C)C)cc4)no3)o2)cc1
InChIInChI=1S/C21H20N4O2S/c1-13(2)15-8-10-16(11-9-15)19-22-18(27-25-19)12-28-21-24-23-20(26-21)17-6-4-14(3)5-7-17/h4-11,13H,12H2,1-3H3
InChIKeyASLGLNUOUONAOF-UHFFFAOYSA-N
XLogP5.51
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8522890
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 35526015
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 8522043
3-methyl-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 8521474
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 8707965
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 31407605
2-(3,5-dimethylphenyl)-5-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 55553029
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 41074381
2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46825324
2-pyridin-3-yl-5-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 121290445
2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 121290391

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 8528974) is 2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(SCc3nc(-c4ccc(C(C)C)cc4)no3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is ASLGLNUOUONAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13(2)15-8-10-16(11-9-15)19-22-18(27-25-19)12-28-21-24-23-20(26-21)17-6-4-14(3)5-7-17/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 392.48 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8528974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).