N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride

C25H26ClN3O3S — CID 44922996

IUPACN-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride
SMILESCOc1ccc2nc(N(CCN(C)C)C(=O)c3cccc(Oc4ccccc4)c3)sc2c1.Cl
InChIInChI=1S/C25H25N3O3S.ClH/c1-27(2)14-15-28(25-26-22-13-12-20(30-3)17-23(22)32-25)24(29)18-8-7-11-21(16-18)31-19-9-5-4-6-10-19;/h4-13,16-17H,14-15H2,1-3H3;1H
InChIKeyLOTIHGFGRGVQKV-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.73
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride (PubChem CID 44922996) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride
PubChem CID44922996
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride
SMILESCOc1ccc2nc(N(CCN(C)C)C(=O)c3cccc(Oc4ccccc4)c3)sc2c1.Cl
InChIInChI=1S/C25H25N3O3S.ClH/c1-27(2)14-15-28(25-26-22-13-12-20(30-3)17-23(22)32-25)24(29)18-8-7-11-21(16-18)31-19-9-5-4-6-10-19;/h4-13,16-17H,14-15H2,1-3H3;1H
InChIKeyLOTIHGFGRGVQKV-UHFFFAOYSA-N
XLogP5.73
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 43964116
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44923148
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507317
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44923434
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide;hydrochloride
CID 44922981
N-[2-(dimethylamino)ethyl]-3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507331
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 16808630
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide
CID 43963700
N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511235
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 16799034
N-[2-(dimethylamino)ethyl]-3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045030
N-[2-(dimethylamino)ethyl]-2,6-difluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922999

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride (CID 44922996) is N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride is COc1ccc2nc(N(CCN(C)C)C(=O)c3cccc(Oc4ccccc4)c3)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride?
The InChIKey is LOTIHGFGRGVQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S.ClH/c1-27(2)14-15-28(25-26-22-13-12-20(30-3)17-23(22)32-25)24(29)18-8-7-11-21(16-18)31-19-9-5-4-6-10-19;/h4-13,16-17H,14-15H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride has a molecular weight of 484.02 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride is sourced from PubChem (CID 44922996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).