N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide

C20H18N4O3S — CID 29432290

IUPACN-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
SMILESCc1cccc(OCc2nnc(SCC(=O)N(CC#N)c3ccccc3)o2)c1
InChIInChI=1S/C20H18N4O3S/c1-15-6-5-9-17(12-15)26-13-18-22-23-20(27-18)28-14-19(25)24(11-10-21)16-7-3-2-4-8-16/h2-9,12H,11,13-14H2,1H3
InChIKeyLVLVMOBUKLILOZ-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.61
Rot. Bonds8

About N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide

N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 29432290) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID29432290
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
SMILESCc1cccc(OCc2nnc(SCC(=O)N(CC#N)c3ccccc3)o2)c1
InChIInChI=1S/C20H18N4O3S/c1-15-6-5-9-17(12-15)26-13-18-22-23-20(27-18)28-14-19(25)24(11-10-21)16-7-3-2-4-8-16/h2-9,12H,11,13-14H2,1H3
InChIKeyLVLVMOBUKLILOZ-UHFFFAOYSA-N
XLogP3.61
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 102630706
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 35989769
N-(cyanomethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7815925
N-ethyl-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 84602490
N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 29432768
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 864816
N-cyclooctyl-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 84602597
3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 30099546
N-(ethylcarbamoyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612231
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7612863
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39364627
2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole
CID 51142859

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide (CID 29432290) is N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide is Cc1cccc(OCc2nnc(SCC(=O)N(CC#N)c3ccccc3)o2)c1.
What is the InChIKey of N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is LVLVMOBUKLILOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-15-6-5-9-17(12-15)26-13-18-22-23-20(27-18)28-14-19(25)24(11-10-21)16-7-3-2-4-8-16/h2-9,12H,11,13-14H2,1H3.
What are the key properties of N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide?
N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 394.46 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 29432290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).