N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H23N3O3S — CID 7507264

IUPACN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIInChI=1S/C21H23N3O3S/c1-14-4-6-16-19(12-14)28-21(22-16)24(9-8-23(2)3)20(25)15-5-7-17-18(13-15)27-11-10-26-17/h4-7,12-13H,8-11H2,1-3H3
InChIKeyZOILHJSNEPAHBP-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.58
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 7507264) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID7507264
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIInChI=1S/C21H23N3O3S/c1-14-4-6-16-19(12-14)28-21(22-16)24(9-8-23(2)3)20(25)15-5-7-17-18(13-15)27-11-10-26-17/h4-7,12-13H,8-11H2,1-3H3
InChIKeyZOILHJSNEPAHBP-UHFFFAOYSA-N
XLogP3.58
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 44923186
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide chloride
CID 53352865
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-dimethylbenzamide
CID 7510615
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959158
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride
CID 44930667
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 7507304
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922896
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958489
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide chloride
CID 53352850
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 44917623
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41345194

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 7507264) is N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4c(c3)OCCO4)sc2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ZOILHJSNEPAHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-4-6-16-19(12-14)28-21(22-16)24(9-8-23(2)3)20(25)15-5-7-17-18(13-15)27-11-10-26-17/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 7507264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).