N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide

C15H13N3O2S — CID 139833872

IUPACN'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide
SMILESCc1cc(C#N)cc(NC(=O)C(=O)NCc2cccs2)c1
InChIInChI=1S/C15H13N3O2S/c1-10-5-11(8-16)7-12(6-10)18-15(20)14(19)17-9-13-3-2-4-21-13/h2-7H,9H2,1H3,(H,17,19)(H,18,20)
InChIKeyCXQXKAGDEHZFKE-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.18
Rot. Bonds3

About N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide

N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide (PubChem CID 139833872) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide
PubChem CID139833872
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC NameN'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide
SMILESCc1cc(C#N)cc(NC(=O)C(=O)NCc2cccs2)c1
InChIInChI=1S/C15H13N3O2S/c1-10-5-11(8-16)7-12(6-10)18-15(20)14(19)17-9-13-3-2-4-21-13/h2-7H,9H2,1H3,(H,17,19)(H,18,20)
InChIKeyCXQXKAGDEHZFKE-UHFFFAOYSA-N
XLogP2.18
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.18
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'-(3,5-dimethylphenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 7292734
N'-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 47148033
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
N'-[3,5-bis(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
CID 139833843
N'-[4-[(S)-methylsulfinyl]phenyl]-N-(thiophen-2-ylmethyl)oxamide
CID 97257633
N'-(3,5-dimethylphenyl)-N-[(5-thiophen-2-ylfuran-2-yl)methyl]oxamide
CID 122264488
N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
CID 139833835
N'-(3,5-dimethylphenyl)-N-(2-hydroxy-2-thiophen-2-ylethyl)oxamide
CID 90500125
N'-(3-methoxy-5-nitrophenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 139833853
N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
CID 139833851
N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 97106555
2-(4-cyanophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 2520951

Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide (CID 139833872) is N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide is Cc1cc(C#N)cc(NC(=O)C(=O)NCc2cccs2)c1.
What is the InChIKey of N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide?
The InChIKey is CXQXKAGDEHZFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-10-5-11(8-16)7-12(6-10)18-15(20)14(19)17-9-13-3-2-4-21-13/h2-7H,9H2,1H3,(H,17,19)(H,18,20).
What are the key properties of N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide?
N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide has a molecular weight of 299.36 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-5-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 139833872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).