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

C22H28N3O2S+ — CID 7526150

IUPACN'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESO=C(NC[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1)C(=O)NC1CCCC1
InChIInChI=1S/C22H27N3O2S/c26-21(22(27)24-18-8-3-4-9-18)23-14-19(20-10-5-13-28-20)25-12-11-16-6-1-2-7-17(16)15-25/h1-2,5-7,10,13,18-19H,3-4,8-9,11-12,14-15H2,(H,23,26)(H,24,27)/p+1/t19-/m0/s1
InChIKeyGWIFYTDTMRTTLB-IBGZPJMESA-O
MW398.55 g/mol
LogP1.61
Rot. Bonds5

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

N'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide (PubChem CID 7526150) has the molecular formula C22H28N3O2S+ and a molecular weight of 398.55 g/mol. Its IUPAC name is N'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
PubChem CID7526150
Molecular FormulaC22H28N3O2S+
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC NameN'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESO=C(NC[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1)C(=O)NC1CCCC1
InChIInChI=1S/C22H27N3O2S/c26-21(22(27)24-18-8-3-4-9-18)23-14-19(20-10-5-13-28-20)25-12-11-16-6-1-2-7-17(16)15-25/h1-2,5-7,10,13,18-19H,3-4,8-9,11-12,14-15H2,(H,23,26)(H,24,27)/p+1/t19-/m0/s1
InChIKeyGWIFYTDTMRTTLB-IBGZPJMESA-O
XLogP1.61
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.61
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-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
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
N'-cyclohexyl-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide
CID 30834974
3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7525968
N'-cyclopentyl-N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 41193304
N'-cyclopentyl-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 7268492
(2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8896865
N'-cyclohexyl-N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22584000

Frequently Asked Questions

What is the IUPAC name of N'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide (CID 7526150) is N'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide is O=C(NC[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1)C(=O)NC1CCCC1.
What is the InChIKey of N'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
The InChIKey is GWIFYTDTMRTTLB-IBGZPJMESA-O. The full InChI is InChI=1S/C22H27N3O2S/c26-21(22(27)24-18-8-3-4-9-18)23-14-19(20-10-5-13-28-20)25-12-11-16-6-1-2-7-17(16)15-25/h1-2,5-7,10,13,18-19H,3-4,8-9,11-12,14-15H2,(H,23,26)(H,24,27)/p+1/t19-/m0/s1.
What are the key properties of N'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide?
N'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide has a molecular weight of 398.55 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopentyl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 7526150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).