2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

C22H26N3O3S+ — CID 7510757

IUPAC2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCc1ccc2sc(N(CC[NH+](C)C)C(=O)c3ccc4c(c3)OCCO4)nc2c1C
InChIInChI=1S/C22H25N3O3S/c1-14-5-8-19-20(15(14)2)23-22(29-19)25(10-9-24(3)4)21(26)16-6-7-17-18(13-16)28-12-11-27-17/h5-8,13H,9-12H2,1-4H3/p+1
InChIKeyZOVNSCICTZVZSW-UHFFFAOYSA-O
MW412.54 g/mol
LogP2.48
Rot. Bonds5

About 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7510757) has the molecular formula C22H26N3O3S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7510757
Molecular FormulaC22H26N3O3S+
Molecular Weight412.54 g/mol
Exact Mass412.17
IUPAC Name2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCc1ccc2sc(N(CC[NH+](C)C)C(=O)c3ccc4c(c3)OCCO4)nc2c1C
InChIInChI=1S/C22H25N3O3S/c1-14-5-8-19-20(15(14)2)23-22(29-19)25(10-9-24(3)4)21(26)16-6-7-17-18(13-16)28-12-11-27-17/h5-8,13H,9-12H2,1-4H3/p+1
InChIKeyZOVNSCICTZVZSW-UHFFFAOYSA-O
XLogP2.48
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510746
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41117430
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510784
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507557
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 41106869
2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7510570
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(naphthalene-2-carbonyl)amino]ethyl]azanium
CID 7507839
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 18583482
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959335
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 41106921
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 41346234
2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510568

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7510757) is 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is Cc1ccc2sc(N(CC[NH+](C)C)C(=O)c3ccc4c(c3)OCCO4)nc2c1C.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is ZOVNSCICTZVZSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O3S/c1-14-5-8-19-20(15(14)2)23-22(29-19)25(10-9-24(3)4)21(26)16-6-7-17-18(13-16)28-12-11-27-17/h5-8,13H,9-12H2,1-4H3/p+1.
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 412.54 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7510757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).