N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide

C15H21FN2O3S — CID 95984493

IUPACN-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide
SMILESCSCC[C@](C)(O)CNC(=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H21FN2O3S/c1-15(21,7-8-22-2)10-18-14(20)13(19)17-9-11-3-5-12(16)6-4-11/h3-6,21H,7-10H2,1-2H3,(H,17,19)(H,18,20)/t15-/m0/s1
InChIKeyOOHYPZKGXGKHAW-HNNXBMFYSA-N
MW328.41 g/mol
LogP1.06
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide

N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide (PubChem CID 95984493) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide
PubChem CID95984493
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC NameN-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide
SMILESCSCC[C@](C)(O)CNC(=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H21FN2O3S/c1-15(21,7-8-22-2)10-18-14(20)13(19)17-9-11-3-5-12(16)6-4-11/h3-6,21H,7-10H2,1-2H3,(H,17,19)(H,18,20)/t15-/m0/s1
InChIKeyOOHYPZKGXGKHAW-HNNXBMFYSA-N
XLogP1.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide (CID 95984493) is N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide is CSCC[C@](C)(O)CNC(=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide?
The InChIKey is OOHYPZKGXGKHAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-15(21,7-8-22-2)10-18-14(20)13(19)17-9-11-3-5-12(16)6-4-11/h3-6,21H,7-10H2,1-2H3,(H,17,19)(H,18,20)/t15-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide?
N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide has a molecular weight of 328.41 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide is sourced from PubChem (CID 95984493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).