2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide

C16H16N4O3S — CID 126827104

IUPAC2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide
SMILESCOc1ccccc1C(N)=NOC(C)c1nnc(-c2cccs2)o1
InChIInChI=1S/C16H16N4O3S/c1-10(15-18-19-16(22-15)13-8-5-9-24-13)23-20-14(17)11-6-3-4-7-12(11)21-2/h3-10H,1-2H3,(H2,17,20)
InChIKeySPGONTSRVVZYED-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.20
Rot. Bonds6

About 2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide

2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide (PubChem CID 126827104) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide.

Molecular Properties

Compound Name2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide
PubChem CID126827104
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide
SMILESCOc1ccccc1C(N)=NOC(C)c1nnc(-c2cccs2)o1
InChIInChI=1S/C16H16N4O3S/c1-10(15-18-19-16(22-15)13-8-5-9-24-13)23-20-14(17)11-6-3-4-7-12(11)21-2/h3-10H,1-2H3,(H2,17,20)
InChIKeySPGONTSRVVZYED-UHFFFAOYSA-N
XLogP3.20
TPSA95.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7699944
2-methoxy-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 41042211
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,2-diphenylacetate
CID 7699767
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(3-methoxy-4-methylphenyl)acetate
CID 55459291
2-thiophen-2-yl-5-[(1S)-1-(2,4,5-trichlorophenoxy)ethyl]-1,3,4-oxadiazole
CID 7701319
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(methylamino)benzoate
CID 7602248
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
CID 7736892
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-amino-3-methylbenzoate
CID 55391840
2-[(1R)-1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9037042
2-[1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 46824820
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7700396
(1S)-N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 8805811

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide?
The IUPAC name of 2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide (CID 126827104) is 2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide.
What is the SMILES notation for 2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide?
The canonical SMILES for 2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide is COc1ccccc1C(N)=NOC(C)c1nnc(-c2cccs2)o1.
What is the InChIKey of 2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide?
The InChIKey is SPGONTSRVVZYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-10(15-18-19-16(22-15)13-8-5-9-24-13)23-20-14(17)11-6-3-4-7-12(11)21-2/h3-10H,1-2H3,(H2,17,20).
What are the key properties of 2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide?
2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide has a molecular weight of 344.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N'-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethoxy]benzenecarboximidamide is sourced from PubChem (CID 126827104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).