2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C21H26N3O2S+ — CID 8005789

IUPAC2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)C[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)c1
InChIInChI=1S/C21H25N3O2S/c1-16(25)17-6-8-19(9-7-17)24-12-10-23(11-13-24)15-21(26)22-18-4-3-5-20(14-18)27-2/h3-9,14H,10-13,15H2,1-2H3,(H,22,26)/p+1
InChIKeyCUSBOPBLGCDKPK-UHFFFAOYSA-O
MW384.53 g/mol
LogP1.95
Rot. Bonds6

About 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 8005789) has the molecular formula C21H26N3O2S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID8005789
Molecular FormulaC21H26N3O2S+
Molecular Weight384.53 g/mol
Exact Mass384.17
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)C[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)c1
InChIInChI=1S/C21H25N3O2S/c1-16(25)17-6-8-19(9-7-17)24-12-10-23(11-13-24)15-21(26)22-18-4-3-5-20(14-18)27-2/h3-9,14H,10-13,15H2,1-2H3,(H,22,26)/p+1
InChIKeyCUSBOPBLGCDKPK-UHFFFAOYSA-O
XLogP1.95
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2656205
2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 8583796
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7243136
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 2656227
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2656293
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 9443698
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7594281
N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161088
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 2107329
N-(4-acetylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7436916

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 8005789) is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)C[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)c1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is CUSBOPBLGCDKPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O2S/c1-16(25)17-6-8-19(9-7-17)24-12-10-23(11-13-24)15-21(26)22-18-4-3-5-20(14-18)27-2/h3-9,14H,10-13,15H2,1-2H3,(H,22,26)/p+1.
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 384.53 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 8005789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).