1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C19H16N4O5S — CID 18275849

IUPAC1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccccc1CN1C(=O)CNC1=O)c1nnc(-c2cccs2)o1
InChIInChI=1S/C19H16N4O5S/c1-11(16-21-22-17(28-16)14-7-4-8-29-14)27-18(25)13-6-3-2-5-12(13)10-23-15(24)9-20-19(23)26/h2-8,11H,9-10H2,1H3,(H,20,26)
InChIKeyXWOKBYSGQKRVDM-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.77
Rot. Bonds6

About 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 18275849) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID18275849
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccccc1CN1C(=O)CNC1=O)c1nnc(-c2cccs2)o1
InChIInChI=1S/C19H16N4O5S/c1-11(16-21-22-17(28-16)14-7-4-8-29-14)27-18(25)13-6-3-2-5-12(13)10-23-15(24)9-20-19(23)26/h2-8,11H,9-10H2,1H3,(H,20,26)
InChIKeyXWOKBYSGQKRVDM-UHFFFAOYSA-N
XLogP2.77
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7735924
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-amino-3-methylbenzoate
CID 55391840
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7704147
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7699944
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-naphthalen-1-ylacetate
CID 7696095
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7716323
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
CID 7698144
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate
CID 7602256
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-difluorobenzoate
CID 7699524
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate
CID 18281532

Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 18275849) is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is CC(OC(=O)c1ccccc1CN1C(=O)CNC1=O)c1nnc(-c2cccs2)o1.
What is the InChIKey of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is XWOKBYSGQKRVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-11(16-21-22-17(28-16)14-7-4-8-29-14)27-18(25)13-6-3-2-5-12(13)10-23-15(24)9-20-19(23)26/h2-8,11H,9-10H2,1H3,(H,20,26).
What are the key properties of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 412.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 18275849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).