N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride

C23H30ClN3O2S — CID 44926742

IUPACN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(OC)cc1)c1nc2c(C)c(C)ccc2s1.Cl
InChIInChI=1S/C23H29N3O2S.ClH/c1-6-25(7-2)14-15-26(22(27)18-9-11-19(28-5)12-10-18)23-24-21-17(4)16(3)8-13-20(21)29-23;/h8-13H,6-7,14-15H2,1-5H3;1H
InChIKeyOFFWDOAYBFSFFP-UHFFFAOYSA-N
MW448.03 g/mol
LogP5.33
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride (PubChem CID 44926742) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride
PubChem CID44926742
Molecular FormulaC23H30ClN3O2S
Molecular Weight448.03 g/mol
Exact Mass447.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(OC)cc1)c1nc2c(C)c(C)ccc2s1.Cl
InChIInChI=1S/C23H29N3O2S.ClH/c1-6-25(7-2)14-15-26(22(27)18-9-11-19(28-5)12-10-18)23-24-21-17(4)16(3)8-13-20(21)29-23;/h8-13H,6-7,14-15H2,1-5H3;1H
InChIKeyOFFWDOAYBFSFFP-UHFFFAOYSA-N
XLogP5.33
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.03
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44926764
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 41346234
4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16798981
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44928598
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-diethoxybenzamide
CID 43961113
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 44909844
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41346274
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44924431
N-[2-(diethylamino)ethyl]-4-ethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925835
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928595
N-[2-(diethylamino)ethyl]-3,5-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511473
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44926734

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride (CID 44926742) is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(OC)cc1)c1nc2c(C)c(C)ccc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride?
The InChIKey is OFFWDOAYBFSFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S.ClH/c1-6-25(7-2)14-15-26(22(27)18-9-11-19(28-5)12-10-18)23-24-21-17(4)16(3)8-13-20(21)29-23;/h8-13H,6-7,14-15H2,1-5H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride has a molecular weight of 448.03 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride is sourced from PubChem (CID 44926742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).