N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride

C17H21ClFN3O3S — CID 44930463

IUPACN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
SMILESCN(C)CCCN(C(=O)C1=COCCO1)c1nc2c(F)cccc2s1.Cl
InChIInChI=1S/C17H20FN3O3S.ClH/c1-20(2)7-4-8-21(16(22)13-11-23-9-10-24-13)17-19-15-12(18)5-3-6-14(15)25-17;/h3,5-6,11H,4,7-10H2,1-2H3;1H
InChIKeyUNNPTSRWVAYEEF-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.03
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride (PubChem CID 44930463) has the molecular formula C17H21ClFN3O3S and a molecular weight of 401.89 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
PubChem CID44930463
Molecular FormulaC17H21ClFN3O3S
Molecular Weight401.89 g/mol
Exact Mass401.10
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
SMILESCN(C)CCCN(C(=O)C1=COCCO1)c1nc2c(F)cccc2s1.Cl
InChIInChI=1S/C17H20FN3O3S.ClH/c1-20(2)7-4-8-21(16(22)13-11-23-9-10-24-13)17-19-15-12(18)5-3-6-14(15)25-17;/h3,5-6,11H,4,7-10H2,1-2H3;1H
InChIKeyUNNPTSRWVAYEEF-UHFFFAOYSA-N
XLogP3.03
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44930306
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7208871
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 8702831
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16896552
5-chloro-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808791
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 16799144
5-bromo-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808790
N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 44946550
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7511075
N-[2-(dimethylamino)ethyl]-2,6-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923900
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 16834582
2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 8702801

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride (CID 44930463) is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride is CN(C)CCCN(C(=O)C1=COCCO1)c1nc2c(F)cccc2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride?
The InChIKey is UNNPTSRWVAYEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S.ClH/c1-20(2)7-4-8-21(16(22)13-11-23-9-10-24-13)17-19-15-12(18)5-3-6-14(15)25-17;/h3,5-6,11H,4,7-10H2,1-2H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride has a molecular weight of 401.89 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride is sourced from PubChem (CID 44930463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).