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

C23H17N3O4S — CID 46383138

IUPACN-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide
SMILESO=C(Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1)c1ccccc1
InChIInChI=1S/C23H17N3O4S/c27-22(15-4-2-1-3-5-15)24-17-7-9-18(10-8-17)31-13-21-25-26-23(30-21)16-6-11-19-20(12-16)29-14-28-19/h1-12H,13-14H2,(H,24,27)
InChIKeyQECWEUSKDMDJGD-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.01
Rot. Bonds6

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

N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide (PubChem CID 46383138) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide
PubChem CID46383138
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC NameN-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide
SMILESO=C(Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1)c1ccccc1
InChIInChI=1S/C23H17N3O4S/c27-22(15-4-2-1-3-5-15)24-17-7-9-18(10-8-17)31-13-21-25-26-23(30-21)16-6-11-19-20(12-16)29-14-28-19/h1-12H,13-14H2,(H,24,27)
InChIKeyQECWEUSKDMDJGD-UHFFFAOYSA-N
XLogP5.01
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.01
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]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide
CID 46383158
N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
CID 46383152
2,6-difluoro-N-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]benzamide
CID 46377437
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
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
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2595437
N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8939831
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080106
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959775
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 2595466
N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 43977817

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]benzamide?
The IUPAC name of N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide (CID 46383138) is N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide?
The canonical SMILES for N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide is O=C(Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide?
The InChIKey is QECWEUSKDMDJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4S/c27-22(15-4-2-1-3-5-15)24-17-7-9-18(10-8-17)31-13-21-25-26-23(30-21)16-6-11-19-20(12-16)29-14-28-19/h1-12H,13-14H2,(H,24,27).
What are the key properties of N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide?
N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]benzamide has a molecular weight of 431.47 g/mol, XLogP of 5.01, 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]benzamide is sourced from PubChem (CID 46383138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).