N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide

C22H25ClN4OS — CID 44898841

IUPACN-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCN2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)c1
InChIInChI=1S/C22H25ClN4OS/c1-15-4-3-5-17(14-15)21(28)24-8-9-26-10-12-27(13-11-26)22-25-20-16(2)18(23)6-7-19(20)29-22/h3-7,14H,8-13H2,1-2H3,(H,24,28)
InChIKeyPFPOLMNLNAAWHH-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.12
Rot. Bonds5

About N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide

N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide (PubChem CID 44898841) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
PubChem CID44898841
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC NameN-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCN2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)c1
InChIInChI=1S/C22H25ClN4OS/c1-15-4-3-5-17(14-15)21(28)24-8-9-26-10-12-27(13-11-26)22-25-20-16(2)18(23)6-7-19(20)29-22/h3-7,14H,8-13H2,1-2H3,(H,24,28)
InChIKeyPFPOLMNLNAAWHH-UHFFFAOYSA-N
XLogP4.12
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898843
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dimethylamino)benzamide
CID 44898918
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44897023
3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898759
5-chloro-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 44898880
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7577746
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44989903
3-chloro-N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896845
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-iodobenzamide;hydrochloride
CID 121045993
5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 44898878
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 7577657
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44896851

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide (CID 44898841) is N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCN2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)c1.
What is the InChIKey of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide?
The InChIKey is PFPOLMNLNAAWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-15-4-3-5-17(14-15)21(28)24-8-9-26-10-12-27(13-11-26)22-25-20-16(2)18(23)6-7-19(20)29-22/h3-7,14H,8-13H2,1-2H3,(H,24,28).
What are the key properties of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide?
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide has a molecular weight of 428.99 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 44898841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).