N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide

C21H28N3O4S+ — CID 7526188

IUPACN'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESCOC(CNC(=O)C(=O)NC[C@H](c1cccs1)[NH+]1CCc2ccccc2C1)OC
InChIInChI=1S/C21H27N3O4S/c1-27-19(28-2)13-23-21(26)20(25)22-12-17(18-8-5-11-29-18)24-10-9-15-6-3-4-7-16(15)14-24/h3-8,11,17,19H,9-10,12-14H2,1-2H3,(H,22,25)(H,23,26)/p+1/t17-/m1/s1
InChIKeyMZGHWRDQTOHZNG-QGZVFWFLSA-O
MW418.54 g/mol
LogP0.28
Rot. Bonds8

About N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide

N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide (PubChem CID 7526188) has the molecular formula C21H28N3O4S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
PubChem CID7526188
Molecular FormulaC21H28N3O4S+
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC NameN'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESCOC(CNC(=O)C(=O)NC[C@H](c1cccs1)[NH+]1CCc2ccccc2C1)OC
InChIInChI=1S/C21H27N3O4S/c1-27-19(28-2)13-23-21(26)20(25)22-12-17(18-8-5-11-29-18)24-10-9-15-6-3-4-7-16(15)14-24/h3-8,11,17,19H,9-10,12-14H2,1-2H3,(H,22,25)(H,23,26)/p+1/t17-/m1/s1
InChIKeyMZGHWRDQTOHZNG-QGZVFWFLSA-O
XLogP0.28
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide 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

N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 7526230
N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 7526222
N'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 7526150
2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide
CID 7525990
2-(4-chlorophenyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide
CID 7525980
N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]furan-2-carboxamide
CID 7526120
3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7525968
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide
CID 7645518
2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7525732
N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525756
N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide
CID 7525836
N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7639483

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide (CID 7526188) is N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide is COC(CNC(=O)C(=O)NC[C@H](c1cccs1)[NH+]1CCc2ccccc2C1)OC.
What is the InChIKey of N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
The InChIKey is MZGHWRDQTOHZNG-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H27N3O4S/c1-27-19(28-2)13-23-21(26)20(25)22-12-17(18-8-5-11-29-18)24-10-9-15-6-3-4-7-16(15)14-24/h3-8,11,17,19H,9-10,12-14H2,1-2H3,(H,22,25)(H,23,26)/p+1/t17-/m1/s1.
What are the key properties of N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide has a molecular weight of 418.54 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 7526188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).