N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide

C22H27F2N3O4S — CID 92875161

IUPACN-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H27F2N3O4S/c1-4-14(2)25-22(28)17-9-11-27(12-10-17)32(29,30)21-15(3)26-31-20(21)8-6-16-5-7-18(23)13-19(16)24/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,25,28)/b8-6+/t14-/m0/s1
InChIKeyRPCVAUMYGYIYHA-OWNNVSBGSA-N
MW467.54 g/mol
LogP3.75
Rot. Bonds7

About N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide

N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 92875161) has the molecular formula C22H27F2N3O4S and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID92875161
Molecular FormulaC22H27F2N3O4S
Molecular Weight467.54 g/mol
Exact Mass467.17
IUPAC NameN-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H27F2N3O4S/c1-4-14(2)25-22(28)17-9-11-27(12-10-17)32(29,30)21-15(3)26-31-20(21)8-6-16-5-7-18(23)13-19(16)24/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,25,28)/b8-6+/t14-/m0/s1
InChIKeyRPCVAUMYGYIYHA-OWNNVSBGSA-N
XLogP3.75
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 46351872
1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 22576729
1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 46351910
1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 46351972
N-(2-chloro-4-fluorophenyl)-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351930
[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 46351953
N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 92875129
[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 46351954
1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46351815
N-(4-bromo-2-fluorophenyl)-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351857
N-(3-bromophenyl)-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351963
[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 92875163

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (CID 92875161) is N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(F)cc2F)CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is RPCVAUMYGYIYHA-OWNNVSBGSA-N. The full InChI is InChI=1S/C22H27F2N3O4S/c1-4-14(2)25-22(28)17-9-11-27(12-10-17)32(29,30)21-15(3)26-31-20(21)8-6-16-5-7-18(23)13-19(16)24/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,25,28)/b8-6+/t14-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 467.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92875161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).