N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride

C22H26ClN3O3S — CID 44930667

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCCO4)cc1.Cl
InChIInChI=1S/C22H25N3O3S.ClH/c1-15-5-7-16(8-6-15)21(26)25(10-4-9-24(2)3)22-23-17-13-18-19(14-20(17)29-22)28-12-11-27-18;/h5-8,13-14H,4,9-12H2,1-3H3;1H
InChIKeyKQAJVEJUQGXOJB-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.40
Rot. Bonds6

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride (PubChem CID 44930667) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride
PubChem CID44930667
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCCO4)cc1.Cl
InChIInChI=1S/C22H25N3O3S.ClH/c1-15-5-7-16(8-6-15)21(26)25(10-4-9-24(2)3)22-23-17-13-18-19(14-20(17)29-22)28-12-11-27-18;/h5-8,13-14H,4,9-12H2,1-3H3;1H
InChIKeyKQAJVEJUQGXOJB-UHFFFAOYSA-N
XLogP4.40
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7510570
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
CID 44930665
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide;hydrochloride
CID 44930751
methyl 4-[3-(dimethylamino)propyl-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)carbamoyl]benzoate;hydrochloride
CID 44930618
4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 24892069
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-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43963983
2-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44930670
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-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride
CID 44930730
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964012

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride (CID 44930667) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCCO4)cc1.Cl.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride?
The InChIKey is KQAJVEJUQGXOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S.ClH/c1-15-5-7-16(8-6-15)21(26)25(10-4-9-24(2)3)22-23-17-13-18-19(14-20(17)29-22)28-12-11-27-18;/h5-8,13-14H,4,9-12H2,1-3H3;1H.
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride has a molecular weight of 447.99 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 44930667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).