N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C24H21N3O3S — CID 41117430

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc4c(c3)OCCO4)nc2c1C
InChIInChI=1S/C24H21N3O3S/c1-15-6-9-21-22(16(15)2)26-24(31-21)27(14-18-5-3-4-10-25-18)23(28)17-7-8-19-20(13-17)30-12-11-29-19/h3-10,13H,11-12,14H2,1-2H3
InChIKeyUFDNKMFXTGYTQM-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.93
Rot. Bonds4

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 41117430) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID41117430
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc4c(c3)OCCO4)nc2c1C
InChIInChI=1S/C24H21N3O3S/c1-15-6-9-21-22(16(15)2)26-24(31-21)27(14-18-5-3-4-10-25-18)23(28)17-7-8-19-20(13-17)30-12-11-29-19/h3-10,13H,11-12,14H2,1-2H3
InChIKeyUFDNKMFXTGYTQM-UHFFFAOYSA-N
XLogP4.93
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-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

Related Compounds

N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16939133
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18582166
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 41106869
4-cyano-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 18582224
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 41117486
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510757
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 16954089
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 40519434
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 41106921
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055351
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrazine-2-carboxamide
CID 43987529
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 43988274

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 41117430) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc4c(c3)OCCO4)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is UFDNKMFXTGYTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-15-6-9-21-22(16(15)2)26-24(31-21)27(14-18-5-3-4-10-25-18)23(28)17-7-8-19-20(13-17)30-12-11-29-19/h3-10,13H,11-12,14H2,1-2H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 41117430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).