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

C24H21N3O4S — CID 40983450

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)OCCO4)nc12
InChIInChI=1S/C24H21N3O4S/c1-2-29-19-6-3-7-21-22(19)26-24(32-21)27(15-16-5-4-10-25-14-16)23(28)17-8-9-18-20(13-17)31-12-11-30-18/h3-10,13-14H,2,11-12,15H2,1H3
InChIKeySXTSLEAHGRBQKQ-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.71
Rot. Bonds6

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

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 40983450) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID40983450
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)OCCO4)nc12
InChIInChI=1S/C24H21N3O4S/c1-2-29-19-6-3-7-21-22(19)26-24(32-21)27(15-16-5-4-10-25-14-16)23(28)17-8-9-18-20(13-17)31-12-11-30-18/h3-10,13-14H,2,11-12,15H2,1H3
InChIKeySXTSLEAHGRBQKQ-UHFFFAOYSA-N
XLogP4.71
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983448
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 16939347
7-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 40889997
4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 18572535
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43966202
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43966579
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966073
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 42110514
4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966074
N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40983424
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 29137594
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 43967483

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 40983450) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)OCCO4)nc12.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is SXTSLEAHGRBQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-2-29-19-6-3-7-21-22(19)26-24(32-21)27(15-16-5-4-10-25-14-16)23(28)17-8-9-18-20(13-17)31-12-11-30-18/h3-10,13-14H,2,11-12,15H2,1H3.
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 40983450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).