N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide

C20H21N3O3S — CID 121054638

IUPACN'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
SMILESCSc1ccccc1NC(=O)C(=O)Nc1cccc(N2CCCCC2=O)c1
InChIInChI=1S/C20H21N3O3S/c1-27-17-10-3-2-9-16(17)22-20(26)19(25)21-14-7-6-8-15(13-14)23-12-5-4-11-18(23)24/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,21,25)(H,22,26)
InChIKeyNRKUFMSQCBQWQS-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.50
Rot. Bonds4

About N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide

N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide (PubChem CID 121054638) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
PubChem CID121054638
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
SMILESCSc1ccccc1NC(=O)C(=O)Nc1cccc(N2CCCCC2=O)c1
InChIInChI=1S/C20H21N3O3S/c1-27-17-10-3-2-9-16(17)22-20(26)19(25)21-14-7-6-8-15(13-14)23-12-5-4-11-18(23)24/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,21,25)(H,22,26)
InChIKeyNRKUFMSQCBQWQS-UHFFFAOYSA-N
XLogP3.50
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.50
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-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679480
N'-[3-(2-oxopiperidin-1-yl)phenyl]-N-propyloxamide
CID 30679921
N-[(2R)-2-hydroxy-2-phenylpropyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 95368106
N-(4-methylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679439
N-benzyl-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584460
N'-(2,5-difluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679468
N'-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-propan-2-ylphenyl)oxamide
CID 44901688
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-N'-(1-phenylethyl)oxamide
CID 121052835
2-amino-N-[3-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 119290000
N-[(4-methylphenyl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584462
2-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 7686856
2-(2-fluorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 31717118

Frequently Asked Questions

What is the IUPAC name of N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide?
The IUPAC name of N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide (CID 121054638) is N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide.
What is the SMILES notation for N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide?
The canonical SMILES for N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide is CSc1ccccc1NC(=O)C(=O)Nc1cccc(N2CCCCC2=O)c1.
What is the InChIKey of N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide?
The InChIKey is NRKUFMSQCBQWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-27-17-10-3-2-9-16(17)22-20(26)19(25)21-14-7-6-8-15(13-14)23-12-5-4-11-18(23)24/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide?
N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide has a molecular weight of 383.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylsulfanylphenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]oxamide is sourced from PubChem (CID 121054638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).