N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide

C22H27N3O3S2 — CID 41047022

IUPACN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc2c1C
InChIInChI=1S/C22H27N3O3S2/c1-15-7-12-19-20(16(15)2)23-22(29-19)25(14-6-13-24(3)4)21(26)17-8-10-18(11-9-17)30(5,27)28/h7-12H,6,13-14H2,1-5H3
InChIKeyARKICZOAWDTGQI-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.92
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide (PubChem CID 41047022) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
PubChem CID41047022
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc2c1C
InChIInChI=1S/C22H27N3O3S2/c1-15-7-12-19-20(16(15)2)23-22(29-19)25(14-6-13-24(3)4)21(26)17-8-10-18(11-9-17)30(5,27)28/h7-12H,6,13-14H2,1-5H3
InChIKeyARKICZOAWDTGQI-UHFFFAOYSA-N
XLogP3.92
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964166
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 24892017
4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964153
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 41348257
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide
CID 43964442
4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride
CID 53352978
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44930995
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide
CID 7580125
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride
CID 44928449
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44932188
N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808722
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44924419

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide (CID 41047022) is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide is Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc2c1C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide?
The InChIKey is ARKICZOAWDTGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-15-7-12-19-20(16(15)2)23-22(29-19)25(14-6-13-24(3)4)21(26)17-8-10-18(11-9-17)30(5,27)28/h7-12H,6,13-14H2,1-5H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide?
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide has a molecular weight of 445.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 41047022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).