4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

C14H17F2N3O2S — CID 47031736

IUPAC4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C14H17F2N3O2S/c1-10(20)18-6-8-19(9-7-18)14(21)17-11-2-4-12(5-3-11)22-13(15)16/h2-5,13H,6-9H2,1H3,(H,17,21)
InChIKeyYMYDSURQEQCQFK-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.70
Rot. Bonds3

About 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (PubChem CID 47031736) has the molecular formula C14H17F2N3O2S and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
PubChem CID47031736
Molecular FormulaC14H17F2N3O2S
Molecular Weight329.37 g/mol
Exact Mass329.10
IUPAC Name4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C14H17F2N3O2S/c1-10(20)18-6-8-19(9-7-18)14(21)17-11-2-4-12(5-3-11)22-13(15)16/h2-5,13H,6-9H2,1H3,(H,17,21)
InChIKeyYMYDSURQEQCQFK-UHFFFAOYSA-N
XLogP2.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(difluoromethylsulfanyl)anilino]piperidin-1-yl]ethanone
CID 43779000
1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 52895268
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
CID 26499246
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 8626453
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496914
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
CID 2372693
N-[4-(difluoromethylsulfanyl)phenyl]azocane-1-carbothioamide
CID 2450932
2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 45355470
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(2,3-dihydroindol-1-yl)propanamide
CID 9432032
N-[4-(difluoromethylsulfanyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62851819
4-(cyclopropanecarbonyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 154833383

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (CID 47031736) is 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The InChIKey is YMYDSURQEQCQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2S/c1-10(20)18-6-8-19(9-7-18)14(21)17-11-2-4-12(5-3-11)22-13(15)16/h2-5,13H,6-9H2,1H3,(H,17,21).
What are the key properties of 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide has a molecular weight of 329.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 47031736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).