3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide

C16H16N4O4S — CID 55789166

IUPAC3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide
SMILESCc1nc(CSCC(=O)NNC(=O)c2oc3ccccc3c2C)no1
InChIInChI=1S/C16H16N4O4S/c1-9-11-5-3-4-6-12(11)23-15(9)16(22)19-18-14(21)8-25-7-13-17-10(2)24-20-13/h3-6H,7-8H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyMWCYPLJIIABNRJ-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.13
Rot. Bonds5

About 3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide

3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide (PubChem CID 55789166) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide
PubChem CID55789166
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide
SMILESCc1nc(CSCC(=O)NNC(=O)c2oc3ccccc3c2C)no1
InChIInChI=1S/C16H16N4O4S/c1-9-11-5-3-4-6-12(11)23-15(9)16(22)19-18-14(21)8-25-7-13-17-10(2)24-20-13/h3-6H,7-8H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyMWCYPLJIIABNRJ-UHFFFAOYSA-N
XLogP2.13
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 55999734
N'-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 24607746
3-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide
CID 9297211
N'-[2-(4-fluorophenyl)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 26927325
3-methyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]-1-benzofuran-2-carbohydrazide
CID 51177211
1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-6-oxopyridazine-3-carbohydrazide
CID 51166600
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 9297424
3-methyl-N'-(4-methylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 27608073
(2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 97074248
N'-(2,2-dichloro-1-methylcyclopropanecarbonyl)-3-methyl-1-benzofuran-2-carbohydrazide
CID 46652829
3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide
CID 27685707
N'-(3-methyl-1-benzofuran-2-carbonyl)-2-phenylsulfanylpyridine-3-carbohydrazide
CID 24628583

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide?
The IUPAC name of 3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide (CID 55789166) is 3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide is Cc1nc(CSCC(=O)NNC(=O)c2oc3ccccc3c2C)no1.
What is the InChIKey of 3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide?
The InChIKey is MWCYPLJIIABNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-9-11-5-3-4-6-12(11)23-15(9)16(22)19-18-14(21)8-25-7-13-17-10(2)24-20-13/h3-6H,7-8H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide?
3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide has a molecular weight of 360.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 55789166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).