N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C22H29ClN4O3S2 — CID 16808722

IUPACN-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12.Cl
InChIInChI=1S/C22H28N4O3S2.ClH/c1-16-8-6-9-19-20(16)23-22(30-19)26(15-7-14-24(2)3)21(27)17-10-12-18(13-11-17)31(28,29)25(4)5;/h6,8-13H,7,14-15H2,1-5H3;1H
InChIKeyLROVPAGBIPJCDE-UHFFFAOYSA-N
MW497.09 g/mol
LogP3.88
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 16808722) has the molecular formula C22H29ClN4O3S2 and a molecular weight of 497.09 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID16808722
Molecular FormulaC22H29ClN4O3S2
Molecular Weight497.09 g/mol
Exact Mass496.14
IUPAC NameN-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12.Cl
InChIInChI=1S/C22H28N4O3S2.ClH/c1-16-8-6-9-19-20(16)23-22(30-19)26(15-7-14-24(2)3)21(27)17-10-12-18(13-11-17)31(28,29)25(4)5;/h6,8-13H,7,14-15H2,1-5H3;1H
InChIKeyLROVPAGBIPJCDE-UHFFFAOYSA-N
XLogP3.88
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.09
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(diethylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41347344
N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18564010
4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43963799
N-[3-(dimethylamino)propyl]-3,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808731
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930220
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride
CID 44930219
N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925768
4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925852
4-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7489824
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41047022
N-[3-(dimethylamino)propyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 16808730
methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
CID 44923575

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 16808722) is N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is LROVPAGBIPJCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2.ClH/c1-16-8-6-9-19-20(16)23-22(30-19)26(15-7-14-24(2)3)21(27)17-10-12-18(13-11-17)31(28,29)25(4)5;/h6,8-13H,7,14-15H2,1-5H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 497.09 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 16808722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).