N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride

C21H25ClFN3O2S — CID 44929710

IUPACN-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(F)cc3)sc2c1.Cl
InChIInChI=1S/C21H24FN3O2S.ClH/c1-4-27-17-10-11-18-19(14-17)28-21(23-18)25(13-5-12-24(2)3)20(26)15-6-8-16(22)9-7-15;/h6-11,14H,4-5,12-13H2,1-3H3;1H
InChIKeySWWZLPCWXWINNW-UHFFFAOYSA-N
MW437.97 g/mol
LogP4.85
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride (PubChem CID 44929710) has the molecular formula C21H25ClFN3O2S and a molecular weight of 437.97 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride
PubChem CID44929710
Molecular FormulaC21H25ClFN3O2S
Molecular Weight437.97 g/mol
Exact Mass437.13
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(F)cc3)sc2c1.Cl
InChIInChI=1S/C21H24FN3O2S.ClH/c1-4-27-17-10-11-18-19(14-17)28-21(23-18)25(13-5-12-24(2)3)20(26)15-6-8-16(22)9-7-15;/h6-11,14H,4-5,12-13H2,1-3H3;1H
InChIKeySWWZLPCWXWINNW-UHFFFAOYSA-N
XLogP4.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16799048
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512091
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44929762
methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347011
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43963556
4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050
N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43961088
4-acetyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808644
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44927974
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44931910
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963555
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922899

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride (CID 44929710) is N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride is CCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(F)cc3)sc2c1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride?
The InChIKey is SWWZLPCWXWINNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S.ClH/c1-4-27-17-10-11-18-19(14-17)28-21(23-18)25(13-5-12-24(2)3)20(26)15-6-8-16(22)9-7-15;/h6-11,14H,4-5,12-13H2,1-3H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride has a molecular weight of 437.97 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 44929710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).