N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide

C22H28N3O2S+ — CID 8819642

IUPACN-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-17(19-6-4-3-5-7-19)24-12-14-25(15-13-24)22(27)16-28-21-10-8-20(9-11-21)23-18(2)26/h3-11,17H,12-16H2,1-2H3,(H,23,26)/p+1/t17-/m0/s1
InChIKeyRRZLSBWCGURLOD-KRWDZBQOSA-O
MW398.55 g/mol
LogP2.23
Rot. Bonds6

About N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide

N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide (PubChem CID 8819642) has the molecular formula C22H28N3O2S+ and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide
PubChem CID8819642
Molecular FormulaC22H28N3O2S+
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC NameN-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-17(19-6-4-3-5-7-19)24-12-14-25(15-13-24)22(27)16-28-21-10-8-20(9-11-21)23-18(2)26/h3-11,17H,12-16H2,1-2H3,(H,23,26)/p+1/t17-/m0/s1
InChIKeyRRZLSBWCGURLOD-KRWDZBQOSA-O
XLogP2.23
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 8819417
[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 7145137
4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate
CID 2050836
N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2421922
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone
CID 9379307
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
N-[4-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 27783595
N-[4-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 41275014
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8843202
N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylphenyl]acetamide
CID 34786928
2-(4-acetamidophenyl)sulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 2124176
N-[4-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylphenyl]acetamide
CID 27196270

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide (CID 8819642) is N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide?
The InChIKey is RRZLSBWCGURLOD-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H27N3O2S/c1-17(19-6-4-3-5-7-19)24-12-14-25(15-13-24)22(27)16-28-21-10-8-20(9-11-21)23-18(2)26/h3-11,17H,12-16H2,1-2H3,(H,23,26)/p+1/t17-/m0/s1.
What are the key properties of N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide?
N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide has a molecular weight of 398.55 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 8819642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).