2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide

C17H26N3O2S+ — CID 9276329

IUPAC2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide
SMILESCC(=O)N1CC[NH+](CC(=O)NCCCSc2ccccc2)CC1
InChIInChI=1S/C17H25N3O2S/c1-15(21)20-11-9-19(10-12-20)14-17(22)18-8-5-13-23-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3,(H,18,22)/p+1
InChIKeyDMFIOJCDDSGRHI-UHFFFAOYSA-O
MW336.48 g/mol
LogP0.03
Rot. Bonds7

About 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide

2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide (PubChem CID 9276329) has the molecular formula C17H26N3O2S+ and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide
PubChem CID9276329
Molecular FormulaC17H26N3O2S+
Molecular Weight336.48 g/mol
Exact Mass336.17
IUPAC Name2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide
SMILESCC(=O)N1CC[NH+](CC(=O)NCCCSc2ccccc2)CC1
InChIInChI=1S/C17H25N3O2S/c1-15(21)20-11-9-19(10-12-20)14-17(22)18-8-5-13-23-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3,(H,18,22)/p+1
InChIKeyDMFIOJCDDSGRHI-UHFFFAOYSA-O
XLogP0.03
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylpiperazin-1-ium-1-yl)-N-benzhydrylacetamide
CID 7991243
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 9027893
2-(4-acetylpiperazin-1-ium-1-yl)-N-phenylacetamide
CID 8904289
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9028533
N-(3-methoxypropyl)-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8945117
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-phenylsulfanylacetamide
CID 56783474
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-benzylsulfanylphenyl)acetamide
CID 9033852
N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide
CID 8621562
2-(2-methoxyphenyl)-N-(3-phenylsulfanylpropyl)acetamide
CID 38567183
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357
4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide
CID 110963047
2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 8904385

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide?
The IUPAC name of 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide (CID 9276329) is 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide is CC(=O)N1CC[NH+](CC(=O)NCCCSc2ccccc2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide?
The InChIKey is DMFIOJCDDSGRHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O2S/c1-15(21)20-11-9-19(10-12-20)14-17(22)18-8-5-13-23-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3,(H,18,22)/p+1.
What are the key properties of 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide?
2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide has a molecular weight of 336.48 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide is sourced from PubChem (CID 9276329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).