3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole

C13H17N3O5S — CID 154760899

IUPAC3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCC(C)COC(C)c1noc(COc2ccsc2[N+](=O)[O-])n1
InChIInChI=1S/C13H17N3O5S/c1-8(2)6-19-9(3)12-14-11(21-15-12)7-20-10-4-5-22-13(10)16(17)18/h4-5,8-9H,6-7H2,1-3H3
InChIKeyKDKHQXGQNOECSH-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.35
Rot. Bonds8

About 3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole

3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole (PubChem CID 154760899) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole
PubChem CID154760899
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCC(C)COC(C)c1noc(COc2ccsc2[N+](=O)[O-])n1
InChIInChI=1S/C13H17N3O5S/c1-8(2)6-19-9(3)12-14-11(21-15-12)7-20-10-4-5-22-13(10)16(17)18/h4-5,8-9H,6-7H2,1-3H3
InChIKeyKDKHQXGQNOECSH-UHFFFAOYSA-N
XLogP3.35
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-chloro-4-methyl-3-pyridinyl)oxymethyl]-3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole
CID 97069316
3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
CID 166216900
3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 71991561
3-[1-(2-methylpropoxy)ethyl]-5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]-1,2,4-oxadiazole
CID 71920867
5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 48838453
5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 47214141
3-[(1R)-1-ethoxyethyl]-5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 95770468
4-methyl-1-[[3-[(1S)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
CID 95904230
5,6-dimethyl-3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 126815673
3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid
CID 122029372
5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 36632101
5-[(2-methylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 60721266

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole (CID 154760899) is 3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole is CC(C)COC(C)c1noc(COc2ccsc2[N+](=O)[O-])n1.
What is the InChIKey of 3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole?
The InChIKey is KDKHQXGQNOECSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-8(2)6-19-9(3)12-14-11(21-15-12)7-20-10-4-5-22-13(10)16(17)18/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole?
3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole has a molecular weight of 327.36 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropoxy)ethyl]-5-[(2-nitrothiophen-3-yl)oxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 154760899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).