1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C21H21N3O4S — CID 649202

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(NCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c(C)c1
InChIInChI=1S/C21H21N3O4S/c1-13-3-5-16(14(2)9-13)22-11-20-23-24-21(28-20)29-12-17(25)15-4-6-18-19(10-15)27-8-7-26-18/h3-6,9-10,22H,7-8,11-12H2,1-2H3
InChIKeyCEDDPNFRKBLDMF-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.04
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 649202) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID649202
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(NCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c(C)c1
InChIInChI=1S/C21H21N3O4S/c1-13-3-5-16(14(2)9-13)22-11-20-23-24-21(28-20)29-12-17(25)15-4-6-18-19(10-15)27-8-7-26-18/h3-6,9-10,22H,7-8,11-12H2,1-2H3
InChIKeyCEDDPNFRKBLDMF-UHFFFAOYSA-N
XLogP4.04
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 649202) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(NCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c(C)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is CEDDPNFRKBLDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-3-5-16(14(2)9-13)22-11-20-23-24-21(28-20)29-12-17(25)15-4-6-18-19(10-15)27-8-7-26-18/h3-6,9-10,22H,7-8,11-12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 411.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 649202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).