N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C19H16ClN3O4S — CID 43952827

IUPACN-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C3COc4ccccc4O3)o2)cc1Cl
InChIInChI=1S/C19H16ClN3O4S/c1-11-6-7-12(8-13(11)20)21-17(24)10-28-19-23-22-18(27-19)16-9-25-14-4-2-3-5-15(14)26-16/h2-8,16H,9-10H2,1H3,(H,21,24)
InChIKeyOAAXAMFQNRMDRL-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.27
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 43952827) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID43952827
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C3COc4ccccc4O3)o2)cc1Cl
InChIInChI=1S/C19H16ClN3O4S/c1-11-6-7-12(8-13(11)20)21-17(24)10-28-19-23-22-18(27-19)16-9-25-14-4-2-3-5-15(14)26-16/h2-8,16H,9-10H2,1H3,(H,21,24)
InChIKeyOAAXAMFQNRMDRL-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 43952799
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 93235920
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43952811
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43952803
N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
CID 43031702
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4559069
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 43952797
2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 19060707
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 46535477
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155880
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155879
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 46670168

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 43952827) is N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(C3COc4ccccc4O3)o2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is OAAXAMFQNRMDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-11-6-7-12(8-13(11)20)21-17(24)10-28-19-23-22-18(27-19)16-9-25-14-4-2-3-5-15(14)26-16/h2-8,16H,9-10H2,1H3,(H,21,24).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 417.87 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 43952827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).