N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H29N3O6S — CID 43998287

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)C3Oc4ccccc4OC3C)nc12
InChIInChI=1S/C25H29N3O6S/c1-16-22(34-18-7-5-4-6-17(18)33-16)24(29)28(11-10-27-12-14-32-15-13-27)25-26-21-19(30-2)8-9-20(31-3)23(21)35-25/h4-9,16,22H,10-15H2,1-3H3
InChIKeySKLHWKRBOKUUTI-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.21
Rot. Bonds7

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43998287) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID43998287
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)C3Oc4ccccc4OC3C)nc12
InChIInChI=1S/C25H29N3O6S/c1-16-22(34-18-7-5-4-6-17(18)33-16)24(29)28(11-10-27-12-14-32-15-13-27)25-26-21-19(30-2)8-9-20(31-3)23(21)35-25/h4-9,16,22H,10-15H2,1-3H3
InChIKeySKLHWKRBOKUUTI-UHFFFAOYSA-N
XLogP3.21
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18583422
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900464
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997207
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide
CID 43997822
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583398
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
CID 18583399
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44827529
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072776
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,2-oxazole-5-carboxamide
CID 30851409
5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 43997354
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997648
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138511

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43998287) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)C3Oc4ccccc4OC3C)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SKLHWKRBOKUUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-16-22(34-18-7-5-4-6-17(18)33-16)24(29)28(11-10-27-12-14-32-15-13-27)25-26-21-19(30-2)8-9-20(31-3)23(21)35-25/h4-9,16,22H,10-15H2,1-3H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43998287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).