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

C24H24FN3O2S — CID 16932663

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1F
InChIInChI=1S/C24H24FN3O2S/c1-16-6-7-20(12-21(16)25)27-24(30)23(29)26-13-22(19-9-11-31-15-19)28-10-8-17-4-2-3-5-18(17)14-28/h2-7,9,11-12,15,22H,8,10,13-14H2,1H3,(H,26,29)(H,27,30)
InChIKeyQYRPSOYDFIZADU-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.05
Rot. Bonds5

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide (PubChem CID 16932663) 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'-(3-fluoro-4-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
PubChem CID16932663
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'-(3-fluoro-4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1F
InChIInChI=1S/C24H24FN3O2S/c1-16-6-7-20(12-21(16)25)27-24(30)23(29)26-13-22(19-9-11-31-15-19)28-10-8-17-4-2-3-5-18(17)14-28/h2-7,9,11-12,15,22H,8,10,13-14H2,1H3,(H,26,29)(H,27,30)
InChIKeyQYRPSOYDFIZADU-UHFFFAOYSA-N
XLogP4.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.05
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'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932703
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide
CID 16932667
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 7525893
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 16932665
N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 30605747
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30718026
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717974
1-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-thiophen-2-ylurea
CID 30606557
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide
CID 16931947
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]naphthalene-2-carboxamide
CID 51641527
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 9248397
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 42545871

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide (CID 16932663) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1F.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide?
The InChIKey is QYRPSOYDFIZADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-16-6-7-20(12-21(16)25)27-24(30)23(29)26-13-22(19-9-11-31-15-19)28-10-8-17-4-2-3-5-18(17)14-28/h2-7,9,11-12,15,22H,8,10,13-14H2,1H3,(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'-(3-fluoro-4-methylphenyl)oxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide has a molecular weight of 437.54 g/mol, XLogP of 4.05, 5 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'-(3-fluoro-4-methylphenyl)oxamide is sourced from PubChem (CID 16932663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).