N'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide

C13H16F2N2O3S — CID 95984203

IUPACN'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide
SMILESCSC[C@@](C)(O)CNC(=O)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C13H16F2N2O3S/c1-13(20,7-21-2)6-16-11(18)12(19)17-10-5-8(14)3-4-9(10)15/h3-5,20H,6-7H2,1-2H3,(H,16,18)(H,17,19)/t13-/m0/s1
InChIKeyPESQMHGPGFCQLN-ZDUSSCGKSA-N
MW318.35 g/mol
LogP1.13
Rot. Bonds5

About N'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide

N'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide (PubChem CID 95984203) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.35 g/mol. Its IUPAC name is N'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide
PubChem CID95984203
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC NameN'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide
SMILESCSC[C@@](C)(O)CNC(=O)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C13H16F2N2O3S/c1-13(20,7-21-2)6-16-11(18)12(19)17-10-5-8(14)3-4-9(10)15/h3-5,20H,6-7H2,1-2H3,(H,16,18)(H,17,19)/t13-/m0/s1
InChIKeyPESQMHGPGFCQLN-ZDUSSCGKSA-N
XLogP1.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.13
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'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide?
The IUPAC name of N'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide (CID 95984203) is N'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide.
What is the SMILES notation for N'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide?
The canonical SMILES for N'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide is CSC[C@@](C)(O)CNC(=O)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of N'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide?
The InChIKey is PESQMHGPGFCQLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c1-13(20,7-21-2)6-16-11(18)12(19)17-10-5-8(14)3-4-9(10)15/h3-5,20H,6-7H2,1-2H3,(H,16,18)(H,17,19)/t13-/m0/s1.
What are the key properties of N'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide?
N'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide has a molecular weight of 318.35 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide is sourced from PubChem (CID 95984203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).