N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide

C24H24FN3O2S — CID 30717764

IUPACN'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24FN3O2S/c25-20-9-7-17(8-10-20)14-26-23(29)24(30)27-15-21(22-6-3-13-31-22)28-12-11-18-4-1-2-5-19(18)16-28/h1-10,13,21H,11-12,14-16H2,(H,26,29)(H,27,30)/t21-/m0/s1
InChIKeyKDPQSHYDZSJXEI-NRFANRHFSA-N
MW437.54 g/mol
LogP3.42
Rot. Bonds6

About N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide

N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide (PubChem CID 30717764) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
PubChem CID30717764
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC NameN'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24FN3O2S/c25-20-9-7-17(8-10-20)14-26-23(29)24(30)27-15-21(22-6-3-13-31-22)28-12-11-18-4-1-2-5-19(18)16-28/h1-10,13,21H,11-12,14-16H2,(H,26,29)(H,27,30)/t21-/m0/s1
InChIKeyKDPQSHYDZSJXEI-NRFANRHFSA-N
XLogP3.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7526197
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-ethyloxamide
CID 7526221
N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577888
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]oxamide
CID 30835087
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-propan-2-yloxamide
CID 7526223
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide
CID 7526159
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7526057
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717974
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide
CID 7526173
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577880
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717798
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717802

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide?
The IUPAC name of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide (CID 30717764) is N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide.
What is the SMILES notation for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide?
The canonical SMILES for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide is O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide?
The InChIKey is KDPQSHYDZSJXEI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c25-20-9-7-17(8-10-20)14-26-23(29)24(30)27-15-21(22-6-3-13-31-22)28-12-11-18-4-1-2-5-19(18)16-28/h1-10,13,21H,11-12,14-16H2,(H,26,29)(H,27,30)/t21-/m0/s1.
What are the key properties of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide?
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide has a molecular weight of 437.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide is sourced from PubChem (CID 30717764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).