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

C20H19N3O5S — CID 2999430

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C20H19N3O5S/c1-12(18(24)21-14-5-8-16-17(11-14)27-10-9-26-16)29-20-23-22-19(28-20)13-3-6-15(25-2)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)
InChIKeyAAMADGJRGCNXBR-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.64
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 2999430) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID2999430
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C20H19N3O5S/c1-12(18(24)21-14-5-8-16-17(11-14)27-10-9-26-16)29-20-23-22-19(28-20)13-3-6-15(25-2)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)
InChIKeyAAMADGJRGCNXBR-UHFFFAOYSA-N
XLogP3.64
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 2999430) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is COc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc4c(c3)OCCO4)o2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is AAMADGJRGCNXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-12(18(24)21-14-5-8-16-17(11-14)27-10-9-26-16)29-20-23-22-19(28-20)13-3-6-15(25-2)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,21,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 413.46 g/mol, XLogP of 3.64, 6 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-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 2999430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).