N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide

C22H25BrN4O2S — CID 44896533

IUPACN-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
InChIInChI=1S/C22H25BrN4O2S/c1-2-29-18-6-3-16(4-7-18)21(28)24-9-10-26-11-13-27(14-12-26)22-25-19-8-5-17(23)15-20(19)30-22/h3-8,15H,2,9-14H2,1H3,(H,24,28)
InChIKeyJLLKQZNXUNKVGS-UHFFFAOYSA-N
MW489.44 g/mol
LogP4.01
Rot. Bonds7

About N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide

N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide (PubChem CID 44896533) has the molecular formula C22H25BrN4O2S and a molecular weight of 489.44 g/mol. Its IUPAC name is N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide
PubChem CID44896533
Molecular FormulaC22H25BrN4O2S
Molecular Weight489.44 g/mol
Exact Mass488.09
IUPAC NameN-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
InChIInChI=1S/C22H25BrN4O2S/c1-2-29-18-6-3-16(4-7-18)21(28)24-9-10-26-11-13-27(14-12-26)22-25-19-8-5-17(23)15-20(19)30-22/h3-8,15H,2,9-14H2,1H3,(H,24,28)
InChIKeyJLLKQZNXUNKVGS-UHFFFAOYSA-N
XLogP4.01
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-ethylsulfanylbenzamide;hydrochloride
CID 44987825
N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44989891
methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate
CID 44896185
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide
CID 121038943
4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121038882
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide
CID 44896541
N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenylbenzamide
CID 44896437
3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898759
2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041259
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide
CID 44896251
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 44896169

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide?
The IUPAC name of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide (CID 44896533) is N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide?
The canonical SMILES for N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1.
What is the InChIKey of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide?
The InChIKey is JLLKQZNXUNKVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2S/c1-2-29-18-6-3-16(4-7-18)21(28)24-9-10-26-11-13-27(14-12-26)22-25-19-8-5-17(23)15-20(19)30-22/h3-8,15H,2,9-14H2,1H3,(H,24,28).
What are the key properties of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide?
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide has a molecular weight of 489.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide is sourced from PubChem (CID 44896533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).