N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide

C12H13F2N3O2S — CID 107433437

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide
SMILESO=C1CNC(C(=O)Nc2ccccc2SC(F)F)CN1
InChIInChI=1S/C12H13F2N3O2S/c13-12(14)20-9-4-2-1-3-7(9)17-11(19)8-5-16-10(18)6-15-8/h1-4,8,12,15H,5-6H2,(H,16,18)(H,17,19)
InChIKeyMXYHTMHSTLZRLV-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.03
Rot. Bonds4

About N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide

N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide (PubChem CID 107433437) has the molecular formula C12H13F2N3O2S and a molecular weight of 301.32 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide
PubChem CID107433437
Molecular FormulaC12H13F2N3O2S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide
SMILESO=C1CNC(C(=O)Nc2ccccc2SC(F)F)CN1
InChIInChI=1S/C12H13F2N3O2S/c13-12(14)20-9-4-2-1-3-7(9)17-11(19)8-5-16-10(18)6-15-8/h1-4,8,12,15H,5-6H2,(H,16,18)(H,17,19)
InChIKeyMXYHTMHSTLZRLV-UHFFFAOYSA-N
XLogP1.03
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide (CID 107433437) is N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide is O=C1CNC(C(=O)Nc2ccccc2SC(F)F)CN1.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide?
The InChIKey is MXYHTMHSTLZRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2S/c13-12(14)20-9-4-2-1-3-7(9)17-11(19)8-5-16-10(18)6-15-8/h1-4,8,12,15H,5-6H2,(H,16,18)(H,17,19).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide?
N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide has a molecular weight of 301.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide is sourced from PubChem (CID 107433437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).