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

C27H29F2N3O5S — CID 46351974

IUPAC1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide
SMILESCCOc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C27H29F2N3O5S/c1-4-36-23-10-8-22(9-11-23)31(3)27(33)20-13-15-32(16-14-20)38(34,35)26-18(2)30-37-25(26)12-6-19-5-7-21(28)17-24(19)29/h5-12,17,20H,4,13-16H2,1-3H3/b12-6+
InChIKeyRRZIFOTZEWDKNK-WUXMJOGZSA-N
MW545.61 g/mol
LogP4.89
Rot. Bonds8

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

1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide (PubChem CID 46351974) has the molecular formula C27H29F2N3O5S and a molecular weight of 545.61 g/mol. Its IUPAC name is 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide
PubChem CID46351974
Molecular FormulaC27H29F2N3O5S
Molecular Weight545.61 g/mol
Exact Mass545.18
IUPAC Name1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide
SMILESCCOc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C27H29F2N3O5S/c1-4-36-23-10-8-22(9-11-23)31(3)27(33)20-13-15-32(16-14-20)38(34,35)26-18(2)30-37-25(26)12-6-19-5-7-21(28)17-24(19)29/h5-12,17,20H,4,13-16H2,1-3H3/b12-6+
InChIKeyRRZIFOTZEWDKNK-WUXMJOGZSA-N
XLogP4.89
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46351815
[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-propan-2-ylpiperidine-4-carboxamide
CID 46351872
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 46351669
N-methyl-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 46351494
[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 46351954
N-ethyl-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 22576724
[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 98333731
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

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-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide (CID 46351974) is 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-ethoxyphenyl)-N-methylpiperidine-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-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide is CCOc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide?
The InChIKey is RRZIFOTZEWDKNK-WUXMJOGZSA-N. The full InChI is InChI=1S/C27H29F2N3O5S/c1-4-36-23-10-8-22(9-11-23)31(3)27(33)20-13-15-32(16-14-20)38(34,35)26-18(2)30-37-25(26)12-6-19-5-7-21(28)17-24(19)29/h5-12,17,20H,4,13-16H2,1-3H3/b12-6+.
What are the key properties of 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide?
1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-ethoxyphenyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 46351974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).