N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C18H22ClN3O3S — CID 7208441

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCN(CC)CCN(C(=O)C1=COCCO1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H22ClN3O3S/c1-3-21(4-2)7-8-22(17(23)15-12-24-9-10-25-15)18-20-14-6-5-13(19)11-16(14)26-18/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyMEUQDIQSIRGCMR-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.51
Rot. Bonds7

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 7208441) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID7208441
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCN(CC)CCN(C(=O)C1=COCCO1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H22ClN3O3S/c1-3-21(4-2)7-8-22(17(23)15-12-24-9-10-25-15)18-20-14-6-5-13(19)11-16(14)26-18/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyMEUQDIQSIRGCMR-UHFFFAOYSA-N
XLogP3.51
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 16808556
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7208435
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41345194
2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7208434
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide
CID 41345224
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 7511395
N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44946550
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43959461
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7622622
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride
CID 44925513
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7511983
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44926079

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 7208441) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is CCN(CC)CCN(C(=O)C1=COCCO1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is MEUQDIQSIRGCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-3-21(4-2)7-8-22(17(23)15-12-24-9-10-25-15)18-20-14-6-5-13(19)11-16(14)26-18/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 395.91 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 7208441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).