1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine

C16H20N2O2S — CID 60982911

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
SMILESCCc1ncc(CNC(C)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C16H20N2O2S/c1-3-16-18-10-13(21-16)9-17-11(2)12-4-5-14-15(8-12)20-7-6-19-14/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3
InChIKeyPMJWDWJKJSUWSN-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.33
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine (PubChem CID 60982911) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
PubChem CID60982911
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
SMILESCCc1ncc(CNC(C)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C16H20N2O2S/c1-3-16-18-10-13(21-16)9-17-11(2)12-4-5-14-15(8-12)20-7-6-19-14/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3
InChIKeyPMJWDWJKJSUWSN-UHFFFAOYSA-N
XLogP3.33
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine 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 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine (CID 60982911) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine is CCc1ncc(CNC(C)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine?
The InChIKey is PMJWDWJKJSUWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-16-18-10-13(21-16)9-17-11(2)12-4-5-14-15(8-12)20-7-6-19-14/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine has a molecular weight of 304.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 60982911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).