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

C21H28N3O2S+ — CID 7526230

IUPACN-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESCC(C)CNC(=O)C(=O)NC[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O2S/c1-15(2)12-22-20(25)21(26)23-13-18(19-8-5-11-27-19)24-10-9-16-6-3-4-7-17(16)14-24/h3-8,11,15,18H,9-10,12-14H2,1-2H3,(H,22,25)(H,23,26)/p+1/t18-/m0/s1
InChIKeyHNMVRRYFKVKOKJ-SFHVURJKSA-O
MW386.54 g/mol
LogP1.32
Rot. Bonds6

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

N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide (PubChem CID 7526230) has the molecular formula C21H28N3O2S+ and a molecular weight of 386.54 g/mol. Its IUPAC name is N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
PubChem CID7526230
Molecular FormulaC21H28N3O2S+
Molecular Weight386.54 g/mol
Exact Mass386.19
IUPAC NameN-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESCC(C)CNC(=O)C(=O)NC[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O2S/c1-15(2)12-22-20(25)21(26)23-13-18(19-8-5-11-27-19)24-10-9-16-6-3-4-7-17(16)14-24/h3-8,11,15,18H,9-10,12-14H2,1-2H3,(H,22,25)(H,23,26)/p+1/t18-/m0/s1
InChIKeyHNMVRRYFKVKOKJ-SFHVURJKSA-O
XLogP1.32
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 7526222
N'-(2,2-dimethoxyethyl)-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 7526188
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
N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide
CID 7525522
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'-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 7525758
N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525756

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide (CID 7526230) is N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide is CC(C)CNC(=O)C(=O)NC[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1.
What is the InChIKey of N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
The InChIKey is HNMVRRYFKVKOKJ-SFHVURJKSA-O. The full InChI is InChI=1S/C21H27N3O2S/c1-15(2)12-22-20(25)21(26)23-13-18(19-8-5-11-27-19)24-10-9-16-6-3-4-7-17(16)14-24/h3-8,11,15,18H,9-10,12-14H2,1-2H3,(H,22,25)(H,23,26)/p+1/t18-/m0/s1.
What are the key properties of N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide has a molecular weight of 386.54 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 7526230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).