N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide

C20H19N3O4S — CID 46383158

IUPACN-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C20H19N3O4S/c1-12(2)19(24)21-14-4-6-15(7-5-14)28-10-18-22-23-20(27-18)13-3-8-16-17(9-13)26-11-25-16/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyBOLFTSUAWKGQKN-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.35
Rot. Bonds6

About N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide

N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide (PubChem CID 46383158) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide
PubChem CID46383158
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C20H19N3O4S/c1-12(2)19(24)21-14-4-6-15(7-5-14)28-10-18-22-23-20(27-18)13-3-8-16-17(9-13)26-11-25-16/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyBOLFTSUAWKGQKN-UHFFFAOYSA-N
XLogP4.35
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide with MolForge

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Related Compounds

N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide
CID 46383138
N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
CID 46383152
N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 46390596
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 2680267
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556761
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2595437
N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 46390592
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 25397571
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 2122950
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 18076009
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 2595466
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 41179013

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide (CID 46383158) is N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide?
The InChIKey is BOLFTSUAWKGQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12(2)19(24)21-14-4-6-15(7-5-14)28-10-18-22-23-20(27-18)13-3-8-16-17(9-13)26-11-25-16/h3-9,12H,10-11H2,1-2H3,(H,21,24).
What are the key properties of N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide?
N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide has a molecular weight of 397.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 46383158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).