2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide

C17H20N3O2S+ — CID 8549244

IUPAC2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESO=C1C[NH+](CC(=O)N[C@@H](c2ccccc2)c2cccs2)CCN1
InChIInChI=1S/C17H19N3O2S/c21-15-11-20(9-8-18-15)12-16(22)19-17(14-7-4-10-23-14)13-5-2-1-3-6-13/h1-7,10,17H,8-9,11-12H2,(H,18,21)(H,19,22)/p+1/t17-/m0/s1
InChIKeyYFGIZLFNCHNYNU-KRWDZBQOSA-O
MW330.43 g/mol
LogP-0.03
Rot. Bonds5

About 2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide

2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 8549244) has the molecular formula C17H20N3O2S+ and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID8549244
Molecular FormulaC17H20N3O2S+
Molecular Weight330.43 g/mol
Exact Mass330.13
IUPAC Name2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESO=C1C[NH+](CC(=O)N[C@@H](c2ccccc2)c2cccs2)CCN1
InChIInChI=1S/C17H19N3O2S/c21-15-11-20(9-8-18-15)12-16(22)19-17(14-7-4-10-23-14)13-5-2-1-3-6-13/h1-7,10,17H,8-9,11-12H2,(H,18,21)(H,19,22)/p+1/t17-/m0/s1
InChIKeyYFGIZLFNCHNYNU-KRWDZBQOSA-O
XLogP-0.03
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1,2-diphenylethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8709837
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8834872
2-(3-oxopiperazin-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8549245
1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-4-carboxamide
CID 8557506
2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8680042
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543
(3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide
CID 8546477
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8962649
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655781
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8618212
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11929318
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41138688

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide (CID 8549244) is 2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide is O=C1C[NH+](CC(=O)N[C@@H](c2ccccc2)c2cccs2)CCN1.
What is the InChIKey of 2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is YFGIZLFNCHNYNU-KRWDZBQOSA-O. The full InChI is InChI=1S/C17H19N3O2S/c21-15-11-20(9-8-18-15)12-16(22)19-17(14-7-4-10-23-14)13-5-2-1-3-6-13/h1-7,10,17H,8-9,11-12H2,(H,18,21)(H,19,22)/p+1/t17-/m0/s1.
What are the key properties of 2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 330.43 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 8549244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).