[2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C19H22N3O2S+ — CID 9055226

IUPAC[2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESN#Cc1ccc(NC(=O)C[NH+](Cc2cccs2)C[C@H]2CCCO2)cc1
InChIInChI=1S/C19H21N3O2S/c20-11-15-5-7-16(8-6-15)21-19(23)14-22(12-17-3-1-9-24-17)13-18-4-2-10-25-18/h2,4-8,10,17H,1,3,9,12-14H2,(H,21,23)/p+1/t17-/m1/s1
InChIKeyXZRKASIIVWAJCV-QGZVFWFLSA-O
MW356.47 g/mol
LogP1.82
Rot. Bonds7

About [2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

[2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9055226) has the molecular formula C19H22N3O2S+ and a molecular weight of 356.47 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID9055226
Molecular FormulaC19H22N3O2S+
Molecular Weight356.47 g/mol
Exact Mass356.14
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESN#Cc1ccc(NC(=O)C[NH+](Cc2cccs2)C[C@H]2CCCO2)cc1
InChIInChI=1S/C19H21N3O2S/c20-11-15-5-7-16(8-6-15)21-19(23)14-22(12-17-3-1-9-24-17)13-18-4-2-10-25-18/h2,4-8,10,17H,1,3,9,12-14H2,(H,21,23)/p+1/t17-/m1/s1
InChIKeyXZRKASIIVWAJCV-QGZVFWFLSA-O
XLogP1.82
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-anilino-2-oxoethyl)-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9054978
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055274
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9054972
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055524
[(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium
CID 9054962
[(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium
CID 9055194
[2-(3-methylsulfonylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 8926216
[2-(2,5-dimethylanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055138
[2-(methylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055440
[2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055360
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055208
[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-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 9055226) is [2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is N#Cc1ccc(NC(=O)C[NH+](Cc2cccs2)C[C@H]2CCCO2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is XZRKASIIVWAJCV-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H21N3O2S/c20-11-15-5-7-16(8-6-15)21-19(23)14-22(12-17-3-1-9-24-17)13-18-4-2-10-25-18/h2,4-8,10,17H,1,3,9,12-14H2,(H,21,23)/p+1/t17-/m1/s1.
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
[2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 356.47 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9055226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).