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

C19H18ClFN4O2S — CID 122264956

IUPACN'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide
SMILESCc1cc(C)n(C(CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)c2cccs2)n1
InChIInChI=1S/C19H18ClFN4O2S/c1-11-8-12(2)25(24-11)16(17-4-3-7-28-17)10-22-18(26)19(27)23-13-5-6-15(21)14(20)9-13/h3-9,16H,10H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyRTKITRYWPKSULC-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.70
Rot. Bonds5

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

N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide (PubChem CID 122264956) has the molecular formula C19H18ClFN4O2S and a molecular weight of 420.90 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide
PubChem CID122264956
Molecular FormulaC19H18ClFN4O2S
Molecular Weight420.90 g/mol
Exact Mass420.08
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide
SMILESCc1cc(C)n(C(CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)c2cccs2)n1
InChIInChI=1S/C19H18ClFN4O2S/c1-11-8-12(2)25(24-11)16(17-4-3-7-28-17)10-22-18(26)19(27)23-13-5-6-15(21)14(20)9-13/h3-9,16H,10H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyRTKITRYWPKSULC-UHFFFAOYSA-N
XLogP3.70
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.70
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
2,5-dichloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 122264689
N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 122264923
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717974
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-methylphenyl)urea
CID 122264994
N'-cyclopentyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 122264910
N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide
CID 122265865
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-(2-methylphenyl)urea
CID 122244384
2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 122264706
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 41181059

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide (CID 122264956) is N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide is Cc1cc(C)n(C(CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)c2cccs2)n1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide?
The InChIKey is RTKITRYWPKSULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2S/c1-11-8-12(2)25(24-11)16(17-4-3-7-28-17)10-22-18(26)19(27)23-13-5-6-15(21)14(20)9-13/h3-9,16H,10H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide?
N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide has a molecular weight of 420.90 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 122264956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).