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

C23H30ClN3O4S2 — CID 18577283

IUPACN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)CC)cc3)nc12.Cl
InChIInChI=1S/C23H29N3O4S2.ClH/c1-5-30-19-9-7-10-20-21(19)24-23(31-20)26(16-8-15-25(3)4)22(27)17-11-13-18(14-12-17)32(28,29)6-2;/h7,9-14H,5-6,8,15-16H2,1-4H3;1H
InChIKeyXZFOVJXEFYWNTK-UHFFFAOYSA-N
MW512.10 g/mol
LogP4.51
Rot. Bonds10

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

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride (PubChem CID 18577283) has the molecular formula C23H30ClN3O4S2 and a molecular weight of 512.10 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
PubChem CID18577283
Molecular FormulaC23H30ClN3O4S2
Molecular Weight512.10 g/mol
Exact Mass511.14
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)CC)cc3)nc12.Cl
InChIInChI=1S/C23H29N3O4S2.ClH/c1-5-30-19-9-7-10-20-21(19)24-23(31-20)26(16-8-15-25(3)4)22(27)17-11-13-18(14-12-17)32(28,29)6-2;/h7,9-14H,5-6,8,15-16H2,1-4H3;1H
InChIKeyXZFOVJXEFYWNTK-UHFFFAOYSA-N
XLogP4.51
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.10
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18564010
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44932040
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930385
4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43963870
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928240
4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43963869
4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512370
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44930320
4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43963854
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)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43963875
4-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923728

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride (CID 18577283) is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride is CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)CC)cc3)nc12.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride?
The InChIKey is XZFOVJXEFYWNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2.ClH/c1-5-30-19-9-7-10-20-21(19)24-23(31-20)26(16-8-15-25(3)4)22(27)17-11-13-18(14-12-17)32(28,29)6-2;/h7,9-14H,5-6,8,15-16H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 512.10 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 18577283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).