2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide

C20H25ClN3OS+ — CID 8591327

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C20H24ClN3OS/c1-15-7-8-16(21)13-18(15)24-11-9-23(10-12-24)14-20(25)22-17-5-3-4-6-19(17)26-2/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)/p+1
InChIKeyXVUSYSBULCKXCR-UHFFFAOYSA-O
MW390.96 g/mol
LogP2.71
Rot. Bonds5

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 8591327) has the molecular formula C20H25ClN3OS+ and a molecular weight of 390.96 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID8591327
Molecular FormulaC20H25ClN3OS+
Molecular Weight390.96 g/mol
Exact Mass390.14
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C20H24ClN3OS/c1-15-7-8-16(21)13-18(15)24-11-9-23(10-12-24)14-20(25)22-17-5-3-4-6-19(17)26-2/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)/p+1
InChIKeyXVUSYSBULCKXCR-UHFFFAOYSA-O
XLogP2.71
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8591211
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 8591261
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 2698133
N-(5-chloro-2-fluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582798
N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2124469
N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9338756
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 8591193
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 8591052
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 8591260

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide (CID 8591327) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is XVUSYSBULCKXCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3OS/c1-15-7-8-16(21)13-18(15)24-11-9-23(10-12-24)14-20(25)22-17-5-3-4-6-19(17)26-2/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)/p+1.
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 390.96 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 8591327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).