2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide

C19H16ClN3O4S — CID 2652657

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(Cl)c1
InChIInChI=1S/C19H16ClN3O4S/c1-10-5-11(2)17(13(20)6-10)21-16(24)8-28-19-23-22-18(27-19)12-3-4-14-15(7-12)26-9-25-14/h3-7H,8-9H2,1-2H3,(H,21,24)
InChIKeyXSYODYILQYJFIF-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.47
Rot. Bonds5

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide (PubChem CID 2652657) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
PubChem CID2652657
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(Cl)c1
InChIInChI=1S/C19H16ClN3O4S/c1-10-5-11(2)17(13(20)6-10)21-16(24)8-28-19-23-22-18(27-19)12-3-4-14-15(7-12)26-9-25-14/h3-7H,8-9H2,1-2H3,(H,21,24)
InChIKeyXSYODYILQYJFIF-UHFFFAOYSA-N
XLogP4.47
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562608
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-(2-fluoro-4-methylphenyl)acetamide
CID 9361793
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 2706968
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-fluorophenyl)acetamide
CID 2595437
methyl 3-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoate
CID 4798478
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 4008503
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7857288
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 4528545
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-(4-cyanophenyl)acetamide
CID 2595466

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-chloro-4,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide (CID 2652657) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(Cl)c1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The InChIKey is XSYODYILQYJFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-10-5-11(2)17(13(20)6-10)21-16(24)8-28-19-23-22-18(27-19)12-3-4-14-15(7-12)26-9-25-14/h3-7H,8-9H2,1-2H3,(H,21,24).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide has a molecular weight of 417.87 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-chloro-4,6-dimethylphenyl)acetamide is sourced from PubChem (CID 2652657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).