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

C22H28ClN3O3S — CID 44930329

IUPACN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)c3cccc(OC)c3)nc12.Cl
InChIInChI=1S/C22H27N3O3S.ClH/c1-5-28-18-11-7-12-19-20(18)23-22(29-19)25(14-8-13-24(2)3)21(26)16-9-6-10-17(15-16)27-4;/h6-7,9-12,15H,5,8,13-14H2,1-4H3;1H
InChIKeyFDWSANHJNYRDRD-UHFFFAOYSA-N
MW450.00 g/mol
LogP4.72
Rot. Bonds9

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

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride (PubChem CID 44930329) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
PubChem CID44930329
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)c3cccc(OC)c3)nc12.Cl
InChIInChI=1S/C22H27N3O3S.ClH/c1-5-28-18-11-7-12-19-20(18)23-22(29-19)25(14-8-13-24(2)3)21(26)16-9-6-10-17(15-16)27-4;/h6-7,9-12,15H,5,8,13-14H2,1-4H3;1H
InChIKeyFDWSANHJNYRDRD-UHFFFAOYSA-N
XLogP4.72
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 43963865
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930385
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide;hydrochloride
CID 44923755
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44932040
methyl 4-[3-(dimethylamino)propyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347537
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide;hydrochloride
CID 44930384
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507970
4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512370
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44923763
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide;hydrochloride
CID 44923934
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928239
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928240

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride (CID 44930329) is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride is CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3cccc(OC)c3)nc12.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride?
The InChIKey is FDWSANHJNYRDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S.ClH/c1-5-28-18-11-7-12-19-20(18)23-22(29-19)25(14-8-13-24(2)3)21(26)16-9-6-10-17(15-16)27-4;/h6-7,9-12,15H,5,8,13-14H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride has a molecular weight of 450.00 g/mol, XLogP of 4.72, 9 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-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride is sourced from PubChem (CID 44930329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).