N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride

C24H31ClN4O4S2 — CID 44989891

IUPACN-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
SMILESCCOc1ccc2nc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)CC)cc4)CC3)sc2c1.Cl
InChIInChI=1S/C24H30N4O4S2.ClH/c1-3-32-19-7-10-21-22(17-19)33-24(26-21)28-15-13-27(14-16-28)12-11-25-23(29)18-5-8-20(9-6-18)34(30,31)4-2;/h5-10,17H,3-4,11-16H2,1-2H3,(H,25,29);1H
InChIKeyUZHPMMIBJXYVLW-UHFFFAOYSA-N
MW539.12 g/mol
LogP3.46
Rot. Bonds9

About N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride

N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride (PubChem CID 44989891) has the molecular formula C24H31ClN4O4S2 and a molecular weight of 539.12 g/mol. Its IUPAC name is N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
PubChem CID44989891
Molecular FormulaC24H31ClN4O4S2
Molecular Weight539.12 g/mol
Exact Mass538.15
IUPAC NameN-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
SMILESCCOc1ccc2nc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)CC)cc4)CC3)sc2c1.Cl
InChIInChI=1S/C24H30N4O4S2.ClH/c1-3-32-19-7-10-21-22(17-19)33-24(26-21)28-15-13-27(14-16-28)12-11-25-23(29)18-5-8-20(9-6-18)34(30,31)4-2;/h5-10,17H,3-4,11-16H2,1-2H3,(H,25,29);1H
InChIKeyUZHPMMIBJXYVLW-UHFFFAOYSA-N
XLogP3.46
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.12
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121038882
N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]naphthalene-2-carboxamide
CID 44896323
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide
CID 44896533
methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate
CID 44896185
2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041259
N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
CID 43981200
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44989903
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
CID 43981199
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121042642
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide
CID 121038943
4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121044659
N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121044269

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride (CID 44989891) is N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride is CCOc1ccc2nc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)CC)cc4)CC3)sc2c1.Cl.
What is the InChIKey of N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride?
The InChIKey is UZHPMMIBJXYVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S2.ClH/c1-3-32-19-7-10-21-22(17-19)33-24(26-21)28-15-13-27(14-16-28)12-11-25-23(29)18-5-8-20(9-6-18)34(30,31)4-2;/h5-10,17H,3-4,11-16H2,1-2H3,(H,25,29);1H.
What are the key properties of N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride?
N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 539.12 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44989891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).