N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

C24H22F3N3O3S — CID 16932665

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESO=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22F3N3O3S/c25-24(26,27)33-20-7-5-19(6-8-20)29-23(32)22(31)28-13-21(18-10-12-34-15-18)30-11-9-16-3-1-2-4-17(16)14-30/h1-8,10,12,15,21H,9,11,13-14H2,(H,28,31)(H,29,32)
InChIKeyYYJVUXRFGAYDFO-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.50
Rot. Bonds6

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (PubChem CID 16932665) has the molecular formula C24H22F3N3O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
PubChem CID16932665
Molecular FormulaC24H22F3N3O3S
Molecular Weight489.52 g/mol
Exact Mass489.13
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESO=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22F3N3O3S/c25-24(26,27)33-20-7-5-19(6-8-20)29-23(32)22(31)28-13-21(18-10-12-34-15-18)30-11-9-16-3-1-2-4-17(16)14-30/h1-8,10,12,15,21H,9,11,13-14H2,(H,28,31)(H,29,32)
InChIKeyYYJVUXRFGAYDFO-UHFFFAOYSA-N
XLogP4.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.50
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide
CID 16932667
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 16932663
N-(2-pyrazol-1-yl-2-thiophen-3-ylethyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 122161523
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide
CID 30605288
1-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-thiophen-2-ylurea
CID 30606557
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 30717845
N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932703
N-(2-methoxy-2-thiophen-3-ylethyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 90584171
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide
CID 16931929
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide
CID 16933314
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-2-yloxyacetamide
CID 16931923
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]naphthalene-2-carboxamide
CID 51641527

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (CID 16932665) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is O=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The InChIKey is YYJVUXRFGAYDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S/c25-24(26,27)33-20-7-5-19(6-8-20)29-23(32)22(31)28-13-21(18-10-12-34-15-18)30-11-9-16-3-1-2-4-17(16)14-30/h1-8,10,12,15,21H,9,11,13-14H2,(H,28,31)(H,29,32).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide has a molecular weight of 489.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is sourced from PubChem (CID 16932665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).