2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole

C20H21N3O5S — CID 55884069

IUPAC2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(C)c(OCc2nnc(SCCCOc3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C20H21N3O5S/c1-14-4-5-15(2)18(12-14)27-13-19-21-22-20(28-19)29-11-3-10-26-17-8-6-16(7-9-17)23(24)25/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyQKFIBGBAIVSLAU-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.73
Rot. Bonds10

About 2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole

2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole (PubChem CID 55884069) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
PubChem CID55884069
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(C)c(OCc2nnc(SCCCOc3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C20H21N3O5S/c1-14-4-5-15(2)18(12-14)27-13-19-21-22-20(28-19)29-11-3-10-26-17-8-6-16(7-9-17)23(24)25/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyQKFIBGBAIVSLAU-UHFFFAOYSA-N
XLogP4.73
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 78766417
2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 112786908
2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 19060472
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 39403307
2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 55882412
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 39606908
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 35973237
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 112786963
4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one
CID 154772580
2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126345711
2-(2-ethoxyethylsulfanyl)-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 60561546
methyl 2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 31120473

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole (CID 55884069) is 2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole is Cc1ccc(C)c(OCc2nnc(SCCCOc3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is QKFIBGBAIVSLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-14-4-5-15(2)18(12-14)27-13-19-21-22-20(28-19)29-11-3-10-26-17-8-6-16(7-9-17)23(24)25/h4-9,12H,3,10-11,13H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole?
2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 415.47 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55884069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).