N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride

C19H21ClFN3OS2 — CID 44928306

IUPACN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride
SMILESCSc1cccc(C(=O)N(CCN(C)C)c2nc3c(F)cccc3s2)c1.Cl
InChIInChI=1S/C19H20FN3OS2.ClH/c1-22(2)10-11-23(18(24)13-6-4-7-14(12-13)25-3)19-21-17-15(20)8-5-9-16(17)26-19;/h4-9,12H,10-11H2,1-3H3;1H
InChIKeyJLYRYAQHHLFSIP-UHFFFAOYSA-N
MW425.98 g/mol
LogP4.79
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride (PubChem CID 44928306) has the molecular formula C19H21ClFN3OS2 and a molecular weight of 425.98 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride
PubChem CID44928306
Molecular FormulaC19H21ClFN3OS2
Molecular Weight425.98 g/mol
Exact Mass425.08
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride
SMILESCSc1cccc(C(=O)N(CCN(C)C)c2nc3c(F)cccc3s2)c1.Cl
InChIInChI=1S/C19H20FN3OS2.ClH/c1-22(2)10-11-23(18(24)13-6-4-7-14(12-13)25-3)19-21-17-15(20)8-5-9-16(17)26-19;/h4-9,12H,10-11H2,1-3H3;1H
InChIKeyJLYRYAQHHLFSIP-UHFFFAOYSA-N
XLogP4.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-2,6-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923900
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride
CID 44932195
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 16808387
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958787
N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928136
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methylsulfanylbenzamide;hydrochloride
CID 18577361
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8702750
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44923922
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-methylsulfanylbenzamide;hydrochloride
CID 44932517
N-[2-(diethylamino)ethyl]-3-fluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511642
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928239
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808379

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride (CID 44928306) is N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride is CSc1cccc(C(=O)N(CCN(C)C)c2nc3c(F)cccc3s2)c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride?
The InChIKey is JLYRYAQHHLFSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS2.ClH/c1-22(2)10-11-23(18(24)13-6-4-7-14(12-13)25-3)19-21-17-15(20)8-5-9-16(17)26-19;/h4-9,12H,10-11H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride has a molecular weight of 425.98 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44928306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).