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

C20H26N3O2S+ — CID 7526222

IUPACN'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESCC(C)NC(=O)C(=O)NC[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H25N3O2S/c1-14(2)22-20(25)19(24)21-12-17(18-8-5-11-26-18)23-10-9-15-6-3-4-7-16(15)13-23/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,21,24)(H,22,25)/p+1/t17-/m0/s1
InChIKeyFYULQJMCQQFWLD-KRWDZBQOSA-O
MW372.51 g/mol
LogP1.07
Rot. Bonds5

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

N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide (PubChem CID 7526222) has the molecular formula C20H26N3O2S+ and a molecular weight of 372.51 g/mol. Its IUPAC name is N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
PubChem CID7526222
Molecular FormulaC20H26N3O2S+
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC NameN'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESCC(C)NC(=O)C(=O)NC[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H25N3O2S/c1-14(2)22-20(25)19(24)21-12-17(18-8-5-11-26-18)23-10-9-15-6-3-4-7-16(15)13-23/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,21,24)(H,22,25)/p+1/t17-/m0/s1
InChIKeyFYULQJMCQQFWLD-KRWDZBQOSA-O
XLogP1.07
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.07
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-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 7526230
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-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
2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide
CID 7525990
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-propan-2-yloxamide
CID 7526223
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

Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide (CID 7526222) is N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide is CC(C)NC(=O)C(=O)NC[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1.
What is the InChIKey of N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
The InChIKey is FYULQJMCQQFWLD-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H25N3O2S/c1-14(2)22-20(25)19(24)21-12-17(18-8-5-11-26-18)23-10-9-15-6-3-4-7-16(15)13-23/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,21,24)(H,22,25)/p+1/t17-/m0/s1.
What are the key properties of N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide has a molecular weight of 372.51 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 7526222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).