N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide

C13H15F2N3O2S — CID 4875670

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide
SMILESO=C1CN(CC(=O)Nc2ccc(SC(F)F)cc2)CCN1
InChIInChI=1S/C13H15F2N3O2S/c14-13(15)21-10-3-1-9(2-4-10)17-12(20)8-18-6-5-16-11(19)7-18/h1-4,13H,5-8H2,(H,16,19)(H,17,20)
InChIKeyNTFNKDGFQJQTPB-UHFFFAOYSA-N
MW315.34 g/mol
LogP1.37
Rot. Bonds5

About N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide (PubChem CID 4875670) has the molecular formula C13H15F2N3O2S and a molecular weight of 315.34 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide
PubChem CID4875670
Molecular FormulaC13H15F2N3O2S
Molecular Weight315.34 g/mol
Exact Mass315.09
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide
SMILESO=C1CN(CC(=O)Nc2ccc(SC(F)F)cc2)CCN1
InChIInChI=1S/C13H15F2N3O2S/c14-13(15)21-10-3-1-9(2-4-10)17-12(20)8-18-6-5-16-11(19)7-18/h1-4,13H,5-8H2,(H,16,19)(H,17,20)
InChIKeyNTFNKDGFQJQTPB-UHFFFAOYSA-N
XLogP1.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide (CID 4875670) is N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide is O=C1CN(CC(=O)Nc2ccc(SC(F)F)cc2)CCN1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide?
The InChIKey is NTFNKDGFQJQTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2S/c14-13(15)21-10-3-1-9(2-4-10)17-12(20)8-18-6-5-16-11(19)7-18/h1-4,13H,5-8H2,(H,16,19)(H,17,20).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide has a molecular weight of 315.34 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide is sourced from PubChem (CID 4875670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).