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

C24H27N3O5S — CID 29137594

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc12
InChIInChI=1S/C24H27N3O5S/c1-2-30-19-4-3-5-21-22(19)25-24(33-21)27(9-8-26-10-12-29-13-11-26)23(28)17-6-7-18-20(16-17)32-15-14-31-18/h3-7,16H,2,8-15H2,1H3
InChIKeyQQNBWTUUGTYCMS-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.45
Rot. Bonds7

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

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 29137594) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID29137594
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc12
InChIInChI=1S/C24H27N3O5S/c1-2-30-19-4-3-5-21-22(19)25-24(33-21)27(9-8-26-10-12-29-13-11-26)23(28)17-6-7-18-20(16-17)32-15-14-31-18/h3-7,16H,2,8-15H2,1H3
InChIKeyQQNBWTUUGTYCMS-UHFFFAOYSA-N
XLogP3.45
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29137576
4-acetyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137573
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581651
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615556
3-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069202
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069208
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069223
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 43998597
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide
CID 29069356
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998599
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide
CID 43998630
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide;hydrochloride
CID 44932961

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 29137594) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCOc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc12.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is QQNBWTUUGTYCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-2-30-19-4-3-5-21-22(19)25-24(33-21)27(9-8-26-10-12-29-13-11-26)23(28)17-6-7-18-20(16-17)32-15-14-31-18/h3-7,16H,2,8-15H2,1H3.
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 29137594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).