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

C24H24FN3O2S — CID 16932638

IUPACN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)NCC(c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24FN3O2S/c25-21-7-5-17(6-8-21)13-26-23(29)24(30)27-14-22(20-10-12-31-16-20)28-11-9-18-3-1-2-4-19(18)15-28/h1-8,10,12,16,22H,9,11,13-15H2,(H,26,29)(H,27,30)
InChIKeyOVSWQDQSNKQSMH-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.42
Rot. Bonds6

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

N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide (PubChem CID 16932638) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
PubChem CID16932638
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)NCC(c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24FN3O2S/c25-21-7-5-17(6-8-21)13-26-23(29)24(30)27-14-22(20-10-12-31-16-20)28-11-9-18-3-1-2-4-19(18)15-28/h1-8,10,12,16,22H,9,11,13-15H2,(H,26,29)(H,27,30)
InChIKeyOVSWQDQSNKQSMH-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide?
The IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide (CID 16932638) is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide.
What is the SMILES notation for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide?
The canonical SMILES for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide is O=C(NCc1ccc(F)cc1)C(=O)NCC(c1ccsc1)N1CCc2ccccc2C1.
What is the InChIKey of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide?
The InChIKey is OVSWQDQSNKQSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c25-21-7-5-17(6-8-21)13-26-23(29)24(30)27-14-22(20-10-12-31-16-20)28-11-9-18-3-1-2-4-19(18)15-28/h1-8,10,12,16,22H,9,11,13-15H2,(H,26,29)(H,27,30).
What are the key properties of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide?
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-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'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide is sourced from PubChem (CID 16932638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).