N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H16N2O3S — CID 2986868

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)C1COc2ccccc2O1
InChIInChI=1S/C16H16N2O3S/c19-15(13-9-20-11-6-2-3-7-12(11)21-13)18-16-17-10-5-1-4-8-14(10)22-16/h2-3,6-7,13H,1,4-5,8-9H2,(H,17,18,19)
InChIKeyXRFMZIUCILVPKF-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.80
Rot. Bonds2

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2986868) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2986868
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)C1COc2ccccc2O1
InChIInChI=1S/C16H16N2O3S/c19-15(13-9-20-11-6-2-3-7-12(11)21-13)18-16-17-10-5-1-4-8-14(10)22-16/h2-3,6-7,13H,1,4-5,8-9H2,(H,17,18,19)
InChIKeyXRFMZIUCILVPKF-UHFFFAOYSA-N
XLogP2.80
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide 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 N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2986868) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nc2c(s1)CCCC2)C1COc2ccccc2O1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XRFMZIUCILVPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15(13-9-20-11-6-2-3-7-12(11)21-13)18-16-17-10-5-1-4-8-14(10)22-16/h2-3,6-7,13H,1,4-5,8-9H2,(H,17,18,19).
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2986868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).