N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide

C21H26FN3O4S2 — CID 41195687

IUPACN'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
SMILESO=C(NCCc1ccc(F)cc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C21H26FN3O4S2/c22-17-8-6-16(7-9-17)10-12-23-20(26)21(27)24-13-11-18-4-1-2-14-25(18)31(28,29)19-5-3-15-30-19/h3,5-9,15,18H,1-2,4,10-14H2,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyMOXDCOHRAKKYSS-SFHVURJKSA-N
MW467.59 g/mol
LogP2.30
Rot. Bonds8

About N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide

N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide (PubChem CID 41195687) has the molecular formula C21H26FN3O4S2 and a molecular weight of 467.59 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
PubChem CID41195687
Molecular FormulaC21H26FN3O4S2
Molecular Weight467.59 g/mol
Exact Mass467.13
IUPAC NameN'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
SMILESO=C(NCCc1ccc(F)cc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C21H26FN3O4S2/c22-17-8-6-16(7-9-17)10-12-23-20(26)21(27)24-13-11-18-4-1-2-14-25(18)31(28,29)19-5-3-15-30-19/h3,5-9,15,18H,1-2,4,10-14H2,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyMOXDCOHRAKKYSS-SFHVURJKSA-N
XLogP2.30
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.30
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-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[2-(4-fluorophenyl)ethyl]oxamide
CID 18574278
N'-[(4-chlorophenyl)methyl]-N-[2-[(2R)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195608
N'-(pyridin-4-ylmethyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
CID 18574464
N'-(3,5-dimethylphenyl)-N-[2-[(2R)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195670
N'-(2-chlorophenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195896
N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195919
N'-(2,5-dimethylphenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
CID 16829776
N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-phenylethyl)oxamide
CID 41197046
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-hydroxyethyl)oxamide
CID 16822634
4-fluoro-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286373
N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194488
N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]cyclopropanesulfonamide
CID 121084159

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide?
The IUPAC name of N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide (CID 41195687) is N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide.
What is the SMILES notation for N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide?
The canonical SMILES for N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide is O=C(NCCc1ccc(F)cc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide?
The InChIKey is MOXDCOHRAKKYSS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26FN3O4S2/c22-17-8-6-16(7-9-17)10-12-23-20(26)21(27)24-13-11-18-4-1-2-14-25(18)31(28,29)19-5-3-15-30-19/h3,5-9,15,18H,1-2,4,10-14H2,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide?
N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide has a molecular weight of 467.59 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide is sourced from PubChem (CID 41195687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).