N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide

C24H24ClN3O2S — CID 16932703

IUPACN'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide
SMILESCc1ccc(Cl)cc1NC(=O)C(=O)NCC(c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24ClN3O2S/c1-16-6-7-20(25)12-21(16)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)
InChIKeyVEFBXYHCYVSLGR-UHFFFAOYSA-N
MW454.00 g/mol
LogP4.56
Rot. Bonds5

About N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide

N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide (PubChem CID 16932703) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide
PubChem CID16932703
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC NameN'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide
SMILESCc1ccc(Cl)cc1NC(=O)C(=O)NCC(c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24ClN3O2S/c1-16-6-7-20(25)12-21(16)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)
InChIKeyVEFBXYHCYVSLGR-UHFFFAOYSA-N
XLogP4.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.56
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 16932663
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide
CID 16932667
N'-(2,5-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932322
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 16932607
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30718026
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 16932603
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 16932665
N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577049
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 43988657
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 26843475
N'-(2,5-dimethylphenyl)-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)oxamide
CID 16932512
1-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-thiophen-2-ylurea
CID 30606557

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide?
The IUPAC name of N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide (CID 16932703) is N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide is Cc1ccc(Cl)cc1NC(=O)C(=O)NCC(c1ccsc1)N1CCc2ccccc2C1.
What is the InChIKey of N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide?
The InChIKey is VEFBXYHCYVSLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-16-6-7-20(25)12-21(16)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'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide?
N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide has a molecular weight of 454.00 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide is sourced from PubChem (CID 16932703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).