N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide

C24H20N2O3S — CID 41106869

IUPACN-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc2sc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)OCO4)nc2c1C
InChIInChI=1S/C24H20N2O3S/c1-15-8-11-21-22(16(15)2)25-24(30-21)26(13-17-6-4-3-5-7-17)23(27)18-9-10-19-20(12-18)29-14-28-19/h3-12H,13-14H2,1-2H3
InChIKeyHUFVKPOOTGNLHR-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.49
Rot. Bonds4

About N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide

N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 41106869) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID41106869
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC NameN-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc2sc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)OCO4)nc2c1C
InChIInChI=1S/C24H20N2O3S/c1-15-8-11-21-22(16(15)2)25-24(30-21)26(13-17-6-4-3-5-7-17)23(27)18-9-10-19-20(12-18)29-14-28-19/h3-12H,13-14H2,1-2H3
InChIKeyHUFVKPOOTGNLHR-UHFFFAOYSA-N
XLogP5.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 41106921
N-(1,3-benzothiazol-2-yl)-N-benzyl-1,3-benzodioxole-5-carboxamide
CID 41106848
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41117430
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 86949998
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510757
N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41115797
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959335
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41108417
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 16939347
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 41115931
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 43966550
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrazine-2-carboxamide
CID 30733820

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 41106869) is N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide is Cc1ccc2sc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)OCO4)nc2c1C.
What is the InChIKey of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is HUFVKPOOTGNLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-15-8-11-21-22(16(15)2)25-24(30-21)26(13-17-6-4-3-5-7-17)23(27)18-9-10-19-20(12-18)29-14-28-19/h3-12H,13-14H2,1-2H3.
What are the key properties of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 41106869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).