2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate

C16H22N4O2S — CID 135789937

IUPAC2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate
SMILESCCN(CC)CCS/C(=N\O)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C16H22N4O2S/c1-3-20(4-2)10-11-23-16(18-21)15-17-14(19-22-15)12-13-8-6-5-7-9-13/h5-9,21H,3-4,10-12H2,1-2H3/b18-16-
InChIKeyHCBSSGQSRQHLQJ-VLGSPTGOSA-N
MW334.44 g/mol
LogP2.87
Rot. Bonds8

About 2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate

2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate (PubChem CID 135789937) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate.

Molecular Properties

Compound Name2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate
PubChem CID135789937
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate
SMILESCCN(CC)CCS/C(=N\O)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C16H22N4O2S/c1-3-20(4-2)10-11-23-16(18-21)15-17-14(19-22-15)12-13-8-6-5-7-9-13/h5-9,21H,3-4,10-12H2,1-2H3/b18-16-
InChIKeyHCBSSGQSRQHLQJ-VLGSPTGOSA-N
XLogP2.87
TPSA74.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.87
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Proxazole
CID 8590
4-{[3-(3-Fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine
CID 16187848
Ethanamine, N,N-dimethyl-2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, monohydrochloride
CID 3046125
2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate
CID 135789913
2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate
CID 135789951
4-(1-{[3-(2-Phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)thiomorpholine
CID 25396728
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide
CID 45822978
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 45897510
3-Cyclopropyl-5-(2-phenylethylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206842
3-ethyl-5-[[(E)-3-phenylprop-2-enyl]sulfonylmethyl]-1,2,4-oxadiazole
CID 53525781
3-Ethyl-5-[(2-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 53527984
5-[(3-Benzyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]-3-ethyl-1,2,4-oxadiazole
CID 53528961

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate?
The IUPAC name of 2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate (CID 135789937) is 2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate.
What is the SMILES notation for 2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate?
The canonical SMILES for 2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate is CCN(CC)CCS/C(=N\O)c1nc(Cc2ccccc2)no1.
What is the InChIKey of 2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate?
The InChIKey is HCBSSGQSRQHLQJ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-3-20(4-2)10-11-23-16(18-21)15-17-14(19-22-15)12-13-8-6-5-7-9-13/h5-9,21H,3-4,10-12H2,1-2H3/b18-16-.
What are the key properties of 2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate?
2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate has a molecular weight of 334.44 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate is sourced from PubChem (CID 135789937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).