2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide

C21H22N4O4S — CID 59516855

IUPAC2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide
SMILESCOc1cc(C(Nc2ccc(-c3noc(C)n3)cc2)C(N)=S)cc2c1OCCCO2
InChIInChI=1S/C21H22N4O4S/c1-12-23-21(25-29-12)13-4-6-15(7-5-13)24-18(20(22)30)14-10-16(26-2)19-17(11-14)27-8-3-9-28-19/h4-7,10-11,18,24H,3,8-9H2,1-2H3,(H2,22,30)
InChIKeyQGNJLYUWOLYLNU-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.65
Rot. Bonds6

About 2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide

2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide (PubChem CID 59516855) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide.

Molecular Properties

Compound Name2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide
PubChem CID59516855
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide
SMILESCOc1cc(C(Nc2ccc(-c3noc(C)n3)cc2)C(N)=S)cc2c1OCCCO2
InChIInChI=1S/C21H22N4O4S/c1-12-23-21(25-29-12)13-4-6-15(7-5-13)24-18(20(22)30)14-10-16(26-2)19-17(11-14)27-8-3-9-28-19/h4-7,10-11,18,24H,3,8-9H2,1-2H3,(H2,22,30)
InChIKeyQGNJLYUWOLYLNU-UHFFFAOYSA-N
XLogP3.65
TPSA104.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide 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 2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide?
The IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide (CID 59516855) is 2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide.
What is the SMILES notation for 2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide?
The canonical SMILES for 2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide is COc1cc(C(Nc2ccc(-c3noc(C)n3)cc2)C(N)=S)cc2c1OCCCO2.
What is the InChIKey of 2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide?
The InChIKey is QGNJLYUWOLYLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-12-23-21(25-29-12)13-4-6-15(7-5-13)24-18(20(22)30)14-10-16(26-2)19-17(11-14)27-8-3-9-28-19/h4-7,10-11,18,24H,3,8-9H2,1-2H3,(H2,22,30).
What are the key properties of 2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide?
2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide has a molecular weight of 426.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide is sourced from PubChem (CID 59516855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).