N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride

C23H30ClN3O2S — CID 44927068

IUPACN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(C)cc1)c1nc2c(OC)ccc(C)c2s1.Cl
InChIInChI=1S/C23H29N3O2S.ClH/c1-6-25(7-2)14-15-26(22(27)18-11-8-16(3)9-12-18)23-24-20-19(28-5)13-10-17(4)21(20)29-23;/h8-13H,6-7,14-15H2,1-5H3;1H
InChIKeyAXXWRTZDKQOSMI-UHFFFAOYSA-N
MW448.03 g/mol
LogP5.33
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride (PubChem CID 44927068) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
PubChem CID44927068
Molecular FormulaC23H30ClN3O2S
Molecular Weight448.03 g/mol
Exact Mass447.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(C)cc1)c1nc2c(OC)ccc(C)c2s1.Cl
InChIInChI=1S/C23H29N3O2S.ClH/c1-6-25(7-2)14-15-26(22(27)18-11-8-16(3)9-12-18)23-24-20-19(28-5)13-10-17(4)21(20)29-23;/h8-13H,6-7,14-15H2,1-5H3;1H
InChIKeyAXXWRTZDKQOSMI-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

4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346465
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7511971
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 43961075
4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18563971
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7511987
N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346475
N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346477
N-[2-(diethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44894461
3,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43960282
N-[2-(diethylamino)ethyl]-2-(2,5-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927448
N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43960289
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44927287

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride (CID 44927068) is N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(C)cc1)c1nc2c(OC)ccc(C)c2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride?
The InChIKey is AXXWRTZDKQOSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S.ClH/c1-6-25(7-2)14-15-26(22(27)18-11-8-16(3)9-12-18)23-24-20-19(28-5)13-10-17(4)21(20)29-23;/h8-13H,6-7,14-15H2,1-5H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;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-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 44927068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).