5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

C16H15N5O3S2 — CID 71875817

IUPAC5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2noc(C3COc4ccccc4O3)n2)s1
InChIInChI=1S/C16H15N5O3S2/c1-2-7-17-15-19-20-16(26-15)25-9-13-18-14(24-21-13)12-8-22-10-5-3-4-6-11(10)23-12/h2-6,12H,1,7-9H2,(H,17,19)
InChIKeyADXKHTXFWPGTSW-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.32
Rot. Bonds7

About 5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 71875817) has the molecular formula C16H15N5O3S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID71875817
Molecular FormulaC16H15N5O3S2
Molecular Weight389.46 g/mol
Exact Mass389.06
IUPAC Name5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2noc(C3COc4ccccc4O3)n2)s1
InChIInChI=1S/C16H15N5O3S2/c1-2-7-17-15-19-20-16(26-15)25-9-13-18-14(24-21-13)12-8-22-10-5-3-4-6-11(10)23-12/h2-6,12H,1,7-9H2,(H,17,19)
InChIKeyADXKHTXFWPGTSW-UHFFFAOYSA-N
XLogP3.32
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine 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 5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 71875817) is 5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(SCc2noc(C3COc4ccccc4O3)n2)s1.
What is the InChIKey of 5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is ADXKHTXFWPGTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S2/c1-2-7-17-15-19-20-16(26-15)25-9-13-18-14(24-21-13)12-8-22-10-5-3-4-6-11(10)23-12/h2-6,12H,1,7-9H2,(H,17,19).
What are the key properties of 5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 389.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 71875817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).