N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride

C20H28ClN3O4S — CID 44926079

IUPACN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCN(CC)CC)C(=O)C3=COCCO3)nc12.Cl
InChIInChI=1S/C20H27N3O4S.ClH/c1-4-22(5-2)10-11-23(19(24)16-14-25-12-13-27-16)20-21-18-15(26-6-3)8-7-9-17(18)28-20;/h7-9,14H,4-6,10-13H2,1-3H3;1H
InChIKeyHBUOURVYOYWWAG-UHFFFAOYSA-N
MW441.98 g/mol
LogP3.68
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride (PubChem CID 44926079) has the molecular formula C20H28ClN3O4S and a molecular weight of 441.98 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
PubChem CID44926079
Molecular FormulaC20H28ClN3O4S
Molecular Weight441.98 g/mol
Exact Mass441.15
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCN(CC)CC)C(=O)C3=COCCO3)nc12.Cl
InChIInChI=1S/C20H27N3O4S.ClH/c1-4-22(5-2)10-11-23(19(24)16-14-25-12-13-27-16)20-21-18-15(26-6-3)8-7-9-17(18)28-20;/h7-9,14H,4-6,10-13H2,1-3H3;1H
InChIKeyHBUOURVYOYWWAG-UHFFFAOYSA-N
XLogP3.68
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44946550
N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44930306
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride
CID 16798965
5-chloro-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41345533
4-acetyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41345519
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44927168
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43959764
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7511983
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959733
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44930463
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7208435
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 16808556

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride (CID 44926079) is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride is CCOc1cccc2sc(N(CCN(CC)CC)C(=O)C3=COCCO3)nc12.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride?
The InChIKey is HBUOURVYOYWWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S.ClH/c1-4-22(5-2)10-11-23(19(24)16-14-25-12-13-27-16)20-21-18-15(26-6-3)8-7-9-17(18)28-20;/h7-9,14H,4-6,10-13H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride has a molecular weight of 441.98 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride is sourced from PubChem (CID 44926079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).