N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide

C21H19N3O5S — CID 43031702

IUPACN-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(C3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C21H19N3O5S/c1-2-19(26)22-14-9-7-13(8-10-14)15(25)12-30-21-24-23-20(29-21)18-11-27-16-5-3-4-6-17(16)28-18/h3-10,18H,2,11-12H2,1H3,(H,22,26)
InChIKeyPHTLNLYBKFFSDJ-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.91
Rot. Bonds7

About N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide

N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide (PubChem CID 43031702) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
PubChem CID43031702
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC NameN-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(C3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C21H19N3O5S/c1-2-19(26)22-14-9-7-13(8-10-14)15(25)12-30-21-24-23-20(29-21)18-11-27-16-5-3-4-6-17(16)28-18/h3-10,18H,2,11-12H2,1H3,(H,22,26)
InChIKeyPHTLNLYBKFFSDJ-UHFFFAOYSA-N
XLogP3.91
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide 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

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-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43952803
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
1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 41293009
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]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 43031705
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-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155879
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155880
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-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
CID 41167697

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide?
The IUPAC name of N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide (CID 43031702) is N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nnc(C3COc4ccccc4O3)o2)cc1.
What is the InChIKey of N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide?
The InChIKey is PHTLNLYBKFFSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-2-19(26)22-14-9-7-13(8-10-14)15(25)12-30-21-24-23-20(29-21)18-11-27-16-5-3-4-6-17(16)28-18/h3-10,18H,2,11-12H2,1H3,(H,22,26).
What are the key properties of N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide?
N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide has a molecular weight of 425.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide is sourced from PubChem (CID 43031702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).