4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide

C18H20N2O3S — CID 10269037

IUPAC4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide
SMILESCN(C)Cc1cc(C(N)=O)ccc1Oc1ccc2c(c1)OCCS2
InChIInChI=1S/C18H20N2O3S/c1-20(2)11-13-9-12(18(19)21)3-5-15(13)23-14-4-6-17-16(10-14)22-7-8-24-17/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,21)
InChIKeyIRWJTTNPJDLUOM-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.12
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide

4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide (PubChem CID 10269037) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide
PubChem CID10269037
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide
SMILESCN(C)Cc1cc(C(N)=O)ccc1Oc1ccc2c(c1)OCCS2
InChIInChI=1S/C18H20N2O3S/c1-20(2)11-13-9-12(18(19)21)3-5-15(13)23-14-4-6-17-16(10-14)22-7-8-24-17/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,21)
InChIKeyIRWJTTNPJDLUOM-UHFFFAOYSA-N
XLogP3.12
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide 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 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide (CID 10269037) is 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide is CN(C)Cc1cc(C(N)=O)ccc1Oc1ccc2c(c1)OCCS2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide?
The InChIKey is IRWJTTNPJDLUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-20(2)11-13-9-12(18(19)21)3-5-15(13)23-14-4-6-17-16(10-14)22-7-8-24-17/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,21).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide?
4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide has a molecular weight of 344.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide is sourced from PubChem (CID 10269037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).