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

C24H24N4O3S — CID 18589987

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2sc(N(CCCn3ccnc3)C(=O)c3ccc4c(c3)OCCO4)nc2c1C
InChIInChI=1S/C24H24N4O3S/c1-16-4-7-21-22(17(16)2)26-24(32-21)28(10-3-9-27-11-8-25-15-27)23(29)18-5-6-19-20(14-18)31-13-12-30-19/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3
InChIKeyDAYWUYQXBAGNGS-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.62
Rot. Bonds6

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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 18589987) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID18589987
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2sc(N(CCCn3ccnc3)C(=O)c3ccc4c(c3)OCCO4)nc2c1C
InChIInChI=1S/C24H24N4O3S/c1-16-4-7-21-22(17(16)2)26-24(32-21)28(10-3-9-27-11-8-25-15-27)23(29)18-5-6-19-20(14-18)31-13-12-30-19/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3
InChIKeyDAYWUYQXBAGNGS-UHFFFAOYSA-N
XLogP4.62
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 18589987) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc2sc(N(CCCn3ccnc3)C(=O)c3ccc4c(c3)OCCO4)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is DAYWUYQXBAGNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16-4-7-21-22(17(16)2)26-24(32-21)28(10-3-9-27-11-8-25-15-27)23(29)18-5-6-19-20(14-18)31-13-12-30-19/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 18589987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).