N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C19H24N3O5S+ — CID 7622655

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCOc1ccc2nc(N(CC[NH+]3CCOCC3)C(=O)C3=COCCO3)sc2c1
InChIInChI=1S/C19H23N3O5S/c1-24-14-2-3-15-17(12-14)28-19(20-15)22(5-4-21-6-8-25-9-7-21)18(23)16-13-26-10-11-27-16/h2-3,12-13H,4-11H2,1H3/p+1
InChIKeyZKDJIKLYPLWUEK-UHFFFAOYSA-O
MW406.48 g/mol
LogP0.44
Rot. Bonds6

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 7622655) has the molecular formula C19H24N3O5S+ and a molecular weight of 406.48 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID7622655
Molecular FormulaC19H24N3O5S+
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCOc1ccc2nc(N(CC[NH+]3CCOCC3)C(=O)C3=COCCO3)sc2c1
InChIInChI=1S/C19H23N3O5S/c1-24-14-2-3-15-17(12-14)28-19(20-15)22(5-4-21-6-8-25-9-7-21)18(23)16-13-26-10-11-27-16/h2-3,12-13H,4-11H2,1H3/p+1
InChIKeyZKDJIKLYPLWUEK-UHFFFAOYSA-O
XLogP0.44
TPSA74.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7622622
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7622363
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 16808556
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7208441
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7208435
2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7208434
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7543685
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622224
N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622230
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7626312
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622625
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 8698505

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 7622655) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is COc1ccc2nc(N(CC[NH+]3CCOCC3)C(=O)C3=COCCO3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is ZKDJIKLYPLWUEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O5S/c1-24-14-2-3-15-17(12-14)28-19(20-15)22(5-4-21-6-8-25-9-7-21)18(23)16-13-26-10-11-27-16/h2-3,12-13H,4-11H2,1H3/p+1.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 406.48 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 7622655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).