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

C22H26BrClN4OS2 — CID 44987825

IUPACN-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1.Cl
InChIInChI=1S/C22H25BrN4OS2.ClH/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);1H
InChIKeyZHKYKLMUQKVBOS-UHFFFAOYSA-N
MW541.97 g/mol
LogP5.14
Rot. Bonds7

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

N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride (PubChem CID 44987825) has the molecular formula C22H26BrClN4OS2 and a molecular weight of 541.97 g/mol. Its IUPAC name is N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride
PubChem CID44987825
Molecular FormulaC22H26BrClN4OS2
Molecular Weight541.97 g/mol
Exact Mass540.04
IUPAC NameN-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1.Cl
InChIInChI=1S/C22H25BrN4OS2.ClH/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);1H
InChIKeyZHKYKLMUQKVBOS-UHFFFAOYSA-N
XLogP5.14
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.97
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride with MolForge

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Related Compounds

N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide
CID 44896533
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044530
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide
CID 121038943
3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 16822935
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide
CID 44896541
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139528
methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate
CID 44896185
N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]naphthalene-2-carboxamide
CID 44896323
N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44989891
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 20889779
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride (CID 44987825) is N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride is CCSc1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1.Cl.
What is the InChIKey of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride?
The InChIKey is ZHKYKLMUQKVBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4OS2.ClH/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);1H.
What are the key properties of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride?
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride has a molecular weight of 541.97 g/mol, XLogP of 5.14, 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-ethylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44987825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).