N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide

C21H22N4O2S — CID 154576774

IUPACN-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide
SMILESCSc1ccccc1NC(=O)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C21H22N4O2S/c1-25-14-17(13-23-25)16-9-7-15(8-10-16)11-12-22-20(26)21(27)24-18-5-3-4-6-19(18)28-2/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)(H,24,27)
InChIKeyFVZYOWGFQRKROB-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.11
Rot. Bonds6

About N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide

N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide (PubChem CID 154576774) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide.

Molecular Properties

Compound NameN-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide
PubChem CID154576774
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide
SMILESCSc1ccccc1NC(=O)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C21H22N4O2S/c1-25-14-17(13-23-25)16-9-7-15(8-10-16)11-12-22-20(26)21(27)24-18-5-3-4-6-19(18)28-2/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)(H,24,27)
InChIKeyFVZYOWGFQRKROB-UHFFFAOYSA-N
XLogP3.11
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.11
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-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]naphthalene-1-carboxamide
CID 154576814
N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-benzofuran-2-carboxamide
CID 154576781
2-[2-(4-methylphenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
CID 175630363
(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide;(2R)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
CID 158662618
N'-(2-cyanophenyl)-N-[2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethyl]oxamide
CID 155801215
N-[2-(4-hydroxyphenyl)ethyl]-N'-(2-propan-2-ylphenyl)oxamide
CID 108500407
1-(4-chlorophenyl)-N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide
CID 154576822
N-[2-[5-(furan-3-yl)thiophen-2-yl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 121019470
2-bromo-5-methoxy-N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]benzamide
CID 154576769
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 120917621
N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 36670976
N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanylbenzamide
CID 110483761

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide?
The IUPAC name of N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide (CID 154576774) is N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide.
What is the SMILES notation for N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide?
The canonical SMILES for N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide is CSc1ccccc1NC(=O)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1.
What is the InChIKey of N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide?
The InChIKey is FVZYOWGFQRKROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-25-14-17(13-23-25)16-9-7-15(8-10-16)11-12-22-20(26)21(27)24-18-5-3-4-6-19(18)28-2/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)(H,24,27).
What are the key properties of N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide?
N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide has a molecular weight of 394.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N'-(2-methylsulfanylphenyl)oxamide is sourced from PubChem (CID 154576774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).