N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H23N3O3S — CID 7294786

IUPACN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2ccccc2s1
InChIInChI=1S/C21H23N3O3S/c1-23(2)10-5-11-24(21-22-16-6-3-4-7-19(16)28-21)20(25)15-8-9-17-18(14-15)27-13-12-26-17/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyAYFUOLUJSOEUHX-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.67
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 7294786) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID7294786
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2ccccc2s1
InChIInChI=1S/C21H23N3O3S/c1-23(2)10-5-11-24(21-22-16-6-3-4-7-19(16)28-21)20(25)15-8-9-17-18(14-15)27-13-12-26-17/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyAYFUOLUJSOEUHX-UHFFFAOYSA-N
XLogP3.67
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-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-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 7294786) is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is AYFUOLUJSOEUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-23(2)10-5-11-24(21-22-16-6-3-4-7-19(16)28-21)20(25)15-8-9-17-18(14-15)27-13-12-26-17/h3-4,6-9,14H,5,10-13H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 7294786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).