2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

C23H26F2N4O3S — CID 55520479

IUPAC2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C23H26F2N4O3S/c1-15(2)26-20(30)22(32)29-13-11-28(12-14-29)21(31)18-5-3-4-6-19(18)27-16-7-9-17(10-8-16)33-23(24)25/h3-10,15,23,27H,11-14H2,1-2H3,(H,26,30)
InChIKeyTVHCWQZYWDRZIK-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.55
Rot. Bonds6

About 2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (PubChem CID 55520479) has the molecular formula C23H26F2N4O3S and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
PubChem CID55520479
Molecular FormulaC23H26F2N4O3S
Molecular Weight476.55 g/mol
Exact Mass476.17
IUPAC Name2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C23H26F2N4O3S/c1-15(2)26-20(30)22(32)29-13-11-28(12-14-29)21(31)18-5-3-4-6-19(18)27-16-7-9-17(10-8-16)33-23(24)25/h3-10,15,23,27H,11-14H2,1-2H3,(H,26,30)
InChIKeyTVHCWQZYWDRZIK-UHFFFAOYSA-N
XLogP3.55
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 52895268
azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone
CID 2313407
[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone
CID 112792151
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-piperazin-1-ylmethanone
CID 1182724
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 2313287
(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid
CID 1184280
(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate
CID 6973014
2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide
CID 112812209
1-[4-[2-[4-(difluoromethoxy)anilino]benzoyl]piperazin-1-yl]ethanone
CID 51210779
2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51278984
2-[4-(difluoromethylsulfanyl)anilino]-N-[2-(difluoromethylsulfanyl)phenyl]benzamide
CID 21179535
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (CID 55520479) is 2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is CC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The InChIKey is TVHCWQZYWDRZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3S/c1-15(2)26-20(30)22(32)29-13-11-28(12-14-29)21(31)18-5-3-4-6-19(18)27-16-7-9-17(10-8-16)33-23(24)25/h3-10,15,23,27H,11-14H2,1-2H3,(H,26,30).
What are the key properties of 2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide has a molecular weight of 476.55 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is sourced from PubChem (CID 55520479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).