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

C22H25BrN4OS — CID 44896541

IUPACN-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)c(C)c1
InChIInChI=1S/C22H25BrN4OS/c1-15-3-5-18(16(2)13-15)21(28)24-7-8-26-9-11-27(12-10-26)22-25-19-6-4-17(23)14-20(19)29-22/h3-6,13-14H,7-12H2,1-2H3,(H,24,28)
InChIKeyMSMVZZIJBCAPTP-UHFFFAOYSA-N
MW473.44 g/mol
LogP4.23
Rot. Bonds5

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

N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide (PubChem CID 44896541) has the molecular formula C22H25BrN4OS and a molecular weight of 473.44 g/mol. Its IUPAC name is N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide
PubChem CID44896541
Molecular FormulaC22H25BrN4OS
Molecular Weight473.44 g/mol
Exact Mass472.09
IUPAC NameN-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)c(C)c1
InChIInChI=1S/C22H25BrN4OS/c1-15-3-5-18(16(2)13-15)21(28)24-7-8-26-9-11-27(12-10-26)22-25-19-6-4-17(23)14-20(19)29-22/h3-6,13-14H,7-12H2,1-2H3,(H,24,28)
InChIKeyMSMVZZIJBCAPTP-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

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Related Compounds

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide
CID 44896423
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide
CID 44896251
2,4-dimethyl-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896607
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 121038937
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide
CID 44896533
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44987825
3-methoxy-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]naphthalene-2-carboxamide
CID 44896085
2-(benzenesulfonamido)-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121040780
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dibutylsulfamoyl)benzamide
CID 121038943
2,5-dimethyl-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896605
2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041478
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]-2,4-dimethylbenzamide?
The IUPAC name of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide (CID 44896541) is N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)c(C)c1.
What is the InChIKey of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide?
The InChIKey is MSMVZZIJBCAPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4OS/c1-15-3-5-18(16(2)13-15)21(28)24-7-8-26-9-11-27(12-10-26)22-25-19-6-4-17(23)14-20(19)29-22/h3-6,13-14H,7-12H2,1-2H3,(H,24,28).
What are the key properties of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide?
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide 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 N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 44896541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).