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

C21H25F2N3O4S — CID 46351872

IUPAC1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)NC(C)C)CC1
InChIInChI=1S/C21H25F2N3O4S/c1-13(2)24-21(27)16-8-10-26(11-9-16)31(28,29)20-14(3)25-30-19(20)7-5-15-4-6-17(22)12-18(15)23/h4-7,12-13,16H,8-11H2,1-3H3,(H,24,27)/b7-5+
InChIKeyQMXHWIGULILSJF-FNORWQNLSA-N
MW453.51 g/mol
LogP3.36
Rot. Bonds6

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

1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 46351872) has the molecular formula C21H25F2N3O4S and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID46351872
Molecular FormulaC21H25F2N3O4S
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC Name1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)NC(C)C)CC1
InChIInChI=1S/C21H25F2N3O4S/c1-13(2)24-21(27)16-8-10-26(11-9-16)31(28,29)20-14(3)25-30-19(20)7-5-15-4-6-17(22)12-18(15)23/h4-7,12-13,16H,8-11H2,1-3H3,(H,24,27)/b7-5+
InChIKeyQMXHWIGULILSJF-FNORWQNLSA-N
XLogP3.36
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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]piperidin-4-yl]-piperidin-1-ylmethanone
CID 46351953
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]-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 46351910
[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
[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]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 46351928

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide (CID 46351872) is 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide is Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)NC(C)C)CC1.
What is the InChIKey of 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is QMXHWIGULILSJF-FNORWQNLSA-N. The full InChI is InChI=1S/C21H25F2N3O4S/c1-13(2)24-21(27)16-8-10-26(11-9-16)31(28,29)20-14(3)25-30-19(20)7-5-15-4-6-17(22)12-18(15)23/h4-7,12-13,16H,8-11H2,1-3H3,(H,24,27)/b7-5+.
What are the key properties of 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide?
1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 46351872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).