N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

C12H15N3O3S — CID 6501018

IUPACN-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCOCc1nnc(NC(=O)C2CC3C=CC2O3)s1
InChIInChI=1S/C12H15N3O3S/c1-2-17-6-10-14-15-12(19-10)13-11(16)8-5-7-3-4-9(8)18-7/h3-4,7-9H,2,5-6H2,1H3,(H,13,15,16)
InChIKeyWHHWZQUTRAUTAQ-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.36
Rot. Bonds5

About N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 6501018) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID6501018
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCOCc1nnc(NC(=O)C2CC3C=CC2O3)s1
InChIInChI=1S/C12H15N3O3S/c1-2-17-6-10-14-15-12(19-10)13-11(16)8-5-7-3-4-9(8)18-7/h3-4,7-9H,2,5-6H2,1H3,(H,13,15,16)
InChIKeyWHHWZQUTRAUTAQ-UHFFFAOYSA-N
XLogP1.36
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 3158223
2-[[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetic acid
CID 56920152
(3R)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7369876
(3S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401919
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 154837433
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 19202988
(3S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 7337089
(2S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide
CID 7263150
5-acetyl-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]thiophene-3-carboxamide
CID 46964256
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide
CID 6493240
(3S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388341
(2R)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-2-phenylsulfanylacetamide
CID 2202698

Frequently Asked Questions

What is the IUPAC name of N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 6501018) is N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide is CCOCc1nnc(NC(=O)C2CC3C=CC2O3)s1.
What is the InChIKey of N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is WHHWZQUTRAUTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-2-17-6-10-14-15-12(19-10)13-11(16)8-5-7-3-4-9(8)18-7/h3-4,7-9H,2,5-6H2,1H3,(H,13,15,16).
What are the key properties of N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 281.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 6501018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).