[2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C25H29N2O2S+ — CID 9055360

IUPAC[2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=C(C[NH+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C25H28N2O2S/c28-25(19-27(17-22-11-6-14-29-22)18-23-12-7-15-30-23)26-24-13-5-4-10-21(24)16-20-8-2-1-3-9-20/h1-5,7-10,12-13,15,22H,6,11,14,16-19H2,(H,26,28)/p+1/t22-/m0/s1
InChIKeyRNDLVQLYYGKSPB-QFIPXVFZSA-O
MW421.59 g/mol
LogP3.54
Rot. Bonds9

About [2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

[2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9055360) has the molecular formula C25H29N2O2S+ and a molecular weight of 421.59 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID9055360
Molecular FormulaC25H29N2O2S+
Molecular Weight421.59 g/mol
Exact Mass421.19
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=C(C[NH+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C25H28N2O2S/c28-25(19-27(17-22-11-6-14-29-22)18-23-12-7-15-30-23)26-24-13-5-4-10-21(24)16-20-8-2-1-3-9-20/h1-5,7-10,12-13,15,22H,6,11,14,16-19H2,(H,26,28)/p+1/t22-/m0/s1
InChIKeyRNDLVQLYYGKSPB-QFIPXVFZSA-O
XLogP3.54
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium with MolForge

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Related Compounds

(2-anilino-2-oxoethyl)-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9054978
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055208
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055562
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055588
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055524
[2-(2,5-dimethylanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055138
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055542
[2-(methylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055440
[(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium
CID 9055194
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055266
[2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055226
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055512

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 9055360) is [2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is O=C(C[NH+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is RNDLVQLYYGKSPB-QFIPXVFZSA-O. The full InChI is InChI=1S/C25H28N2O2S/c28-25(19-27(17-22-11-6-14-29-22)18-23-12-7-15-30-23)26-24-13-5-4-10-21(24)16-20-8-2-1-3-9-20/h1-5,7-10,12-13,15,22H,6,11,14,16-19H2,(H,26,28)/p+1/t22-/m0/s1.
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
[2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 421.59 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9055360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).