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

C23H30ClN3OS2 — CID 44932113

IUPACN-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1ccccc1C(=O)N(CCCN(C)C)c1nc2c(C)cc(C)cc2s1.Cl
InChIInChI=1S/C23H29N3OS2.ClH/c1-6-28-19-11-8-7-10-18(19)22(27)26(13-9-12-25(4)5)23-24-21-17(3)14-16(2)15-20(21)29-23;/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3;1H
InChIKeyZQJNCJJQMRHXGG-UHFFFAOYSA-N
MW464.10 g/mol
LogP6.05
Rot. Bonds8

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

N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride (PubChem CID 44932113) has the molecular formula C23H30ClN3OS2 and a molecular weight of 464.10 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride
PubChem CID44932113
Molecular FormulaC23H30ClN3OS2
Molecular Weight464.10 g/mol
Exact Mass463.15
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1ccccc1C(=O)N(CCCN(C)C)c1nc2c(C)cc(C)cc2s1.Cl
InChIInChI=1S/C23H29N3OS2.ClH/c1-6-28-19-11-8-7-10-18(19)22(27)26(13-9-12-25(4)5)23-24-21-17(3)14-16(2)15-20(21)29-23;/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3;1H
InChIKeyZQJNCJJQMRHXGG-UHFFFAOYSA-N
XLogP6.05
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.10
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44932066
2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride
CID 44931082
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide
CID 41046430
5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41348305
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
CID 44932092
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
CID 25319115
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43965704
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride
CID 44928001
N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44932522
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44931026
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1H-indole-3-carboxamide
CID 43962273

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride (CID 44932113) is N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride is CCSc1ccccc1C(=O)N(CCCN(C)C)c1nc2c(C)cc(C)cc2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride?
The InChIKey is ZQJNCJJQMRHXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS2.ClH/c1-6-28-19-11-8-7-10-18(19)22(27)26(13-9-12-25(4)5)23-24-21-17(3)14-16(2)15-20(21)29-23;/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride has a molecular weight of 464.10 g/mol, XLogP of 6.05, 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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44932113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).