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

C19H26ClN3O3S2 — CID 44946550

IUPACN-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)C1=COCCO1)c1nc2c(SC)cccc2s1.Cl
InChIInChI=1S/C19H25N3O3S2.ClH/c1-4-21(5-2)9-10-22(18(23)14-13-24-11-12-25-14)19-20-17-15(26-3)7-6-8-16(17)27-19;/h6-8,13H,4-5,9-12H2,1-3H3;1H
InChIKeyIVZFQJFIQRHGRI-UHFFFAOYSA-N
MW444.02 g/mol
LogP4.00
Rot. Bonds8

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

N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride (PubChem CID 44946550) has the molecular formula C19H26ClN3O3S2 and a molecular weight of 444.02 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
PubChem CID44946550
Molecular FormulaC19H26ClN3O3S2
Molecular Weight444.02 g/mol
Exact Mass443.11
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)C1=COCCO1)c1nc2c(SC)cccc2s1.Cl
InChIInChI=1S/C19H25N3O3S2.ClH/c1-4-21(5-2)9-10-22(18(23)14-13-24-11-12-25-14)19-20-17-15(26-3)7-6-8-16(17)27-19;/h6-8,13H,4-5,9-12H2,1-3H3;1H
InChIKeyIVZFQJFIQRHGRI-UHFFFAOYSA-N
XLogP4.00
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44926079
2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 8702801
N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 44946523
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7208435
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44930463
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 16808556
N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44930306
2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511512
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
2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946506
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7208441
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 8702831

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride (CID 44946550) is N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-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-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)C1=COCCO1)c1nc2c(SC)cccc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride?
The InChIKey is IVZFQJFIQRHGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2.ClH/c1-4-21(5-2)9-10-22(18(23)14-13-24-11-12-25-14)19-20-17-15(26-3)7-6-8-16(17)27-19;/h6-8,13H,4-5,9-12H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride has a molecular weight of 444.02 g/mol, XLogP of 4.00, 8 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-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride is sourced from PubChem (CID 44946550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).