2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide

C23H16ClN3O4S2 — CID 4809747

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O4S2/c24-15-6-8-16(9-7-15)33-20-4-2-1-3-17(20)25-21(28)12-32-23-27-26-22(31-23)14-5-10-18-19(11-14)30-13-29-18/h1-11H,12-13H2,(H,25,28)
InChIKeyUEYVDGHCFQFROK-UHFFFAOYSA-N
MW497.99 g/mol
LogP6.00
Rot. Bonds7

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide (PubChem CID 4809747) has the molecular formula C23H16ClN3O4S2 and a molecular weight of 497.99 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
PubChem CID4809747
Molecular FormulaC23H16ClN3O4S2
Molecular Weight497.99 g/mol
Exact Mass497.03
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O4S2/c24-15-6-8-16(9-7-15)33-20-4-2-1-3-17(20)25-21(28)12-32-23-27-26-22(31-23)14-5-10-18-19(11-14)30-13-29-18/h1-11H,12-13H2,(H,25,28)
InChIKeyUEYVDGHCFQFROK-UHFFFAOYSA-N
XLogP6.00
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 2595421
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9361793
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2699865
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2595437
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 2706968
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080106
2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 51140659
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2652657
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 2595466
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7457667

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide (CID 4809747) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide is O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The InChIKey is UEYVDGHCFQFROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O4S2/c24-15-6-8-16(9-7-15)33-20-4-2-1-3-17(20)25-21(28)12-32-23-27-26-22(31-23)14-5-10-18-19(11-14)30-13-29-18/h1-11H,12-13H2,(H,25,28).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide has a molecular weight of 497.99 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 4809747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).