N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide

C23H24N4O2S — CID 7526197

IUPACN'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
SMILESO=C(NCc1cccnc1)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C23H24N4O2S/c28-22(25-14-17-5-3-10-24-13-17)23(29)26-15-20(21-8-4-12-30-21)27-11-9-18-6-1-2-7-19(18)16-27/h1-8,10,12-13,20H,9,11,14-16H2,(H,25,28)(H,26,29)/t20-/m1/s1
InChIKeyIFZFPAKVLDCWPX-HXUWFJFHSA-N
MW420.54 g/mol
LogP2.68
Rot. Bonds6

About N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide

N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide (PubChem CID 7526197) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
PubChem CID7526197
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
SMILESO=C(NCc1cccnc1)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C23H24N4O2S/c28-22(25-14-17-5-3-10-24-13-17)23(29)26-15-20(21-8-4-12-30-21)27-11-9-18-6-1-2-7-19(18)16-27/h1-8,10,12-13,20H,9,11,14-16H2,(H,25,28)(H,26,29)/t20-/m1/s1
InChIKeyIFZFPAKVLDCWPX-HXUWFJFHSA-N
XLogP2.68
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7179446
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 30717764
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-ethyloxamide
CID 7526221
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 26843439
N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577888
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'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide
CID 7526173
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-phenylurea
CID 7525915
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 30717845
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide
CID 7525955

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide (CID 7526197) is N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide is O=C(NCc1cccnc1)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide?
The InChIKey is IFZFPAKVLDCWPX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24N4O2S/c28-22(25-14-17-5-3-10-24-13-17)23(29)26-15-20(21-8-4-12-30-21)27-11-9-18-6-1-2-7-19(18)16-27/h1-8,10,12-13,20H,9,11,14-16H2,(H,25,28)(H,26,29)/t20-/m1/s1.
What are the key properties of N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide?
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide has a molecular weight of 420.54 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 7526197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).