N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

C25H30ClN3O5S — CID 44827529

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
SMILESCOc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)C3COc4ccccc4O3)nc12.Cl
InChIInChI=1S/C25H29N3O5S.ClH/c1-17-8-9-20(30-2)22-23(17)34-25(26-22)28(11-5-10-27-12-14-31-15-13-27)24(29)21-16-32-18-6-3-4-7-19(18)33-21;/h3-4,6-9,21H,5,10-16H2,1-2H3;1H
InChIKeyGGOYIJZORRUJRE-UHFFFAOYSA-N
MW520.05 g/mol
LogP3.93
Rot. Bonds7

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (PubChem CID 44827529) has the molecular formula C25H30ClN3O5S and a molecular weight of 520.05 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
PubChem CID44827529
Molecular FormulaC25H30ClN3O5S
Molecular Weight520.05 g/mol
Exact Mass519.16
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
SMILESCOc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)C3COc4ccccc4O3)nc12.Cl
InChIInChI=1S/C25H29N3O5S.ClH/c1-17-8-9-20(30-2)22-23(17)34-25(26-22)28(11-5-10-27-12-14-31-15-13-27)24(29)21-16-32-18-6-3-4-7-19(18)33-21;/h3-4,6-9,21H,5,10-16H2,1-2H3;1H
InChIKeyGGOYIJZORRUJRE-UHFFFAOYSA-N
XLogP3.93
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.05
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18581902
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18563976
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43998789
(3S)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30773364
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30773463
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073122
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43997044
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide
CID 43999597
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581881
(3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30773522
2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 121046750

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
The IUPAC name of 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) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)C3COc4ccccc4O3)nc12.Cl.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
The InChIKey is GGOYIJZORRUJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S.ClH/c1-17-8-9-20(30-2)22-23(17)34-25(26-22)28(11-5-10-27-12-14-31-15-13-27)24(29)21-16-32-18-6-3-4-7-19(18)33-21;/h3-4,6-9,21H,5,10-16H2,1-2H3;1H.
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride has a molecular weight of 520.05 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is sourced from PubChem (CID 44827529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).