2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C27H27ClN4OS — CID 22199310

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5cc(Cl)ccc5C)CC4)cc3)sc2c1
InChIInChI=1S/C27H27ClN4OS/c1-18-3-10-23-25(15-18)34-27(30-23)20-5-8-22(9-6-20)29-26(33)17-31-11-13-32(14-12-31)24-16-21(28)7-4-19(24)2/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,33)
InChIKeyMKQXRQPBAAFDDH-UHFFFAOYSA-N
MW491.06 g/mol
LogP5.99
Rot. Bonds5

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 22199310) has the molecular formula C27H27ClN4OS and a molecular weight of 491.06 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID22199310
Molecular FormulaC27H27ClN4OS
Molecular Weight491.06 g/mol
Exact Mass490.16
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5cc(Cl)ccc5C)CC4)cc3)sc2c1
InChIInChI=1S/C27H27ClN4OS/c1-18-3-10-23-25(15-18)34-27(30-23)20-5-8-22(9-6-20)29-26(33)17-31-11-13-32(14-12-31)24-16-21(28)7-4-19(24)2/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,33)
InChIKeyMKQXRQPBAAFDDH-UHFFFAOYSA-N
XLogP5.99
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.06
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 8591262
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197212
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 55498597
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 22199281
N'-(5-chloro-2-methylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108511841
4-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 8591306
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 121051625
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2397969
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2338034
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 60542012
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4553833

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 22199310) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5cc(Cl)ccc5C)CC4)cc3)sc2c1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is MKQXRQPBAAFDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4OS/c1-18-3-10-23-25(15-18)34-27(30-23)20-5-8-22(9-6-20)29-26(33)17-31-11-13-32(14-12-31)24-16-21(28)7-4-19(24)2/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,33).
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 491.06 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 22199310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).