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

C21H21ClN3O5S- — CID 53352865

IUPACN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide chloride
SMILESCN(C)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc3c(cc2s1)OCO3.[Cl-]
InChIInChI=1S/C21H21N3O5S.ClH/c1-23(2)5-6-24(20(25)13-3-4-15-16(9-13)27-8-7-26-15)21-22-14-10-17-18(29-12-28-17)11-19(14)30-21;/h3-4,9-11H,5-8,12H2,1-2H3;1H/p-1
InChIKeyAWPCZTLPRFKMOL-UHFFFAOYSA-M
MW462.94 g/mol
LogP0.01
Rot. Bonds5

About 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

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 (PubChem CID 53352865) has the molecular formula C21H21ClN3O5S- and a molecular weight of 462.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide chloride
PubChem CID53352865
Molecular FormulaC21H21ClN3O5S-
Molecular Weight462.94 g/mol
Exact Mass462.09
IUPAC NameN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide chloride
SMILESCN(C)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc3c(cc2s1)OCO3.[Cl-]
InChIInChI=1S/C21H21N3O5S.ClH/c1-23(2)5-6-24(20(25)13-3-4-15-16(9-13)27-8-7-26-15)21-22-14-10-17-18(29-12-28-17)11-19(14)30-21;/h3-4,9-11H,5-8,12H2,1-2H3;1H/p-1
InChIKeyAWPCZTLPRFKMOL-UHFFFAOYSA-M
XLogP0.01
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7507264
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)naphthalene-2-carboxamide;hydrochloride
CID 44924089
4-benzoyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide chloride
CID 53352860
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 44923186
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924084
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959158
N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 41343992
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide chloride
CID 53352868
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride
CID 44930667
4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41347958
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 24892584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc3c(cc2s1)OCO3.[Cl-].
What is the InChIKey of 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?
The InChIKey is AWPCZTLPRFKMOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N3O5S.ClH/c1-23(2)5-6-24(20(25)13-3-4-15-16(9-13)27-8-7-26-15)21-22-14-10-17-18(29-12-28-17)11-19(14)30-21;/h3-4,9-11H,5-8,12H2,1-2H3;1H/p-1.
What are the key properties of 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?
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 has a molecular weight of 462.94 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53352865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).