N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide

C22H23N3O5S — CID 55570514

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide
SMILESCCOc1ccccc1-c1noc(CSC(C)C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H23N3O5S/c1-3-27-17-7-5-4-6-16(17)21-24-20(30-25-21)13-31-14(2)22(26)23-15-8-9-18-19(12-15)29-11-10-28-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,23,26)
InChIKeyFKGOCPAILWQRNQ-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.17
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide (PubChem CID 55570514) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide
PubChem CID55570514
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide
SMILESCCOc1ccccc1-c1noc(CSC(C)C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H23N3O5S/c1-3-27-17-7-5-4-6-16(17)21-24-20(30-25-21)13-31-14(2)22(26)23-15-8-9-18-19(12-15)29-11-10-28-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,23,26)
InChIKeyFKGOCPAILWQRNQ-UHFFFAOYSA-N
XLogP4.17
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-phenoxyethylsulfanyl)propanamide
CID 32513261
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 32515326
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxyphenoxy)acetamide
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[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606682
(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613940
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]benzamide
CID 25237851
1-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 115534463
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2589223
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea
CID 3801056
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38137704
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903467
4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)butanamide
CID 2990172

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide (CID 55570514) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide is CCOc1ccccc1-c1noc(CSC(C)C(=O)Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide?
The InChIKey is FKGOCPAILWQRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-3-27-17-7-5-4-6-16(17)21-24-20(30-25-21)13-31-14(2)22(26)23-15-8-9-18-19(12-15)29-11-10-28-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,23,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide has a molecular weight of 441.51 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide is sourced from PubChem (CID 55570514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).