N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide

C21H24N4O2S — CID 122264923

IUPACN'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCC(c2cccs2)n2nc(C)cc2C)cc1
InChIInChI=1S/C21H24N4O2S/c1-14-6-8-17(9-7-14)12-22-20(26)21(27)23-13-18(19-5-4-10-28-19)25-16(3)11-15(2)24-25/h4-11,18H,12-13H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyIABXIKMJSRXHDB-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.89
Rot. Bonds6

About N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide

N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide (PubChem CID 122264923) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
PubChem CID122264923
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCC(c2cccs2)n2nc(C)cc2C)cc1
InChIInChI=1S/C21H24N4O2S/c1-14-6-8-17(9-7-14)12-22-20(26)21(27)23-13-18(19-5-4-10-28-19)25-16(3)11-15(2)24-25/h4-11,18H,12-13H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyIABXIKMJSRXHDB-UHFFFAOYSA-N
XLogP2.89
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.89
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-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N'-(4-methylphenyl)oxamide
CID 122264916
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N'-phenyloxamide
CID 122264911
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-phenylphenyl)acetamide
CID 122264717
N'-cyclopentyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 122264910
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylurea
CID 122264987
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-methylphenyl)urea
CID 122264994
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide
CID 122264666
N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 122264956
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(2-methylphenyl)urea
CID 122244384
N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 40774914
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea
CID 122265009
2,5-dichloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 122264689

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide?
The IUPAC name of N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide (CID 122264923) is N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide.
What is the SMILES notation for N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide?
The canonical SMILES for N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide is Cc1ccc(CNC(=O)C(=O)NCC(c2cccs2)n2nc(C)cc2C)cc1.
What is the InChIKey of N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide?
The InChIKey is IABXIKMJSRXHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-6-8-17(9-7-14)12-22-20(26)21(27)23-13-18(19-5-4-10-28-19)25-16(3)11-15(2)24-25/h4-11,18H,12-13H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide?
N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide has a molecular weight of 396.52 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 122264923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).