ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate

C11H17N3O5S — CID 116699770

IUPACethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCC(=O)NCCCOC)o1
InChIInChI=1S/C11H17N3O5S/c1-3-18-10(16)9-13-14-11(19-9)20-7-8(15)12-5-4-6-17-2/h3-7H2,1-2H3,(H,12,15)
InChIKeyDJWQZVQNOOWTFX-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.49
Rot. Bonds9

About ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116699770) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID116699770
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Nameethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCC(=O)NCCCOC)o1
InChIInChI=1S/C11H17N3O5S/c1-3-18-10(16)9-13-14-11(19-9)20-7-8(15)12-5-4-6-17-2/h3-7H2,1-2H3,(H,12,15)
InChIKeyDJWQZVQNOOWTFX-UHFFFAOYSA-N
XLogP0.49
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699985
N-(3-methoxypropyl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24574331
2-[[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 9377450
2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 9373561
ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699893
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 8663213
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 9388951
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
2-[[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 24574236
2-[[5-[(1R)-1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 9374757
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropyl)acetamide
CID 51140655
ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103105166

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 116699770) is ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCC(=O)NCCCOC)o1.
What is the InChIKey of ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is DJWQZVQNOOWTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-3-18-10(16)9-13-14-11(19-9)20-7-8(15)12-5-4-6-17-2/h3-7H2,1-2H3,(H,12,15).
What are the key properties of ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 303.34 g/mol, XLogP of 0.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116699770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).