3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

C22H25BrN4OS — CID 44898759

IUPAC3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
SMILESCc1ccc2sc(N3CCN(CCNC(=O)c4cccc(Br)c4)CC3)nc2c1C
InChIInChI=1S/C22H25BrN4OS/c1-15-6-7-19-20(16(15)2)25-22(29-19)27-12-10-26(11-13-27)9-8-24-21(28)17-4-3-5-18(23)14-17/h3-7,14H,8-13H2,1-2H3,(H,24,28)
InChIKeyXNVYKRPSVOTEHN-UHFFFAOYSA-N
MW473.44 g/mol
LogP4.23
Rot. Bonds5

About 3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 44898759) has the molecular formula C22H25BrN4OS and a molecular weight of 473.44 g/mol. Its IUPAC name is 3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
PubChem CID44898759
Molecular FormulaC22H25BrN4OS
Molecular Weight473.44 g/mol
Exact Mass472.09
IUPAC Name3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
SMILESCc1ccc2sc(N3CCN(CCNC(=O)c4cccc(Br)c4)CC3)nc2c1C
InChIInChI=1S/C22H25BrN4OS/c1-15-6-7-19-20(16(15)2)25-22(29-19)27-12-10-26(11-13-27)9-8-24-21(28)17-4-3-5-18(23)14-17/h3-7,14H,8-13H2,1-2H3,(H,24,28)
InChIKeyXNVYKRPSVOTEHN-UHFFFAOYSA-N
XLogP4.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44898841
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]propanamide
CID 7577610
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide
CID 44898808
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44897023
4-chloro-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898843
3-chloro-N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896845
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 121045884
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide
CID 7577579
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 44897065
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44896851
N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
CID 44897289
2,5-dimethyl-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896605

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (CID 44898759) is 3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is Cc1ccc2sc(N3CCN(CCNC(=O)c4cccc(Br)c4)CC3)nc2c1C.
What is the InChIKey of 3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is XNVYKRPSVOTEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4OS/c1-15-6-7-19-20(16(15)2)25-22(29-19)27-12-10-26(11-13-27)9-8-24-21(28)17-4-3-5-18(23)14-17/h3-7,14H,8-13H2,1-2H3,(H,24,28).
What are the key properties of 3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?
3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 473.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 44898759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).