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

C24H30F2N4O4S — CID 46351972

IUPAC1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESCc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)NCCN2CCCC2)CC1
InChIInChI=1S/C24H30F2N4O4S/c1-17-23(22(34-28-17)7-5-18-4-6-20(25)16-21(18)26)35(32,33)30-13-8-19(9-14-30)24(31)27-10-15-29-11-2-3-12-29/h4-7,16,19H,2-3,8-15H2,1H3,(H,27,31)/b7-5+
InChIKeyXIOLDVOPKDODBE-FNORWQNLSA-N
MW508.59 g/mol
LogP3.04
Rot. Bonds8

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

1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (PubChem CID 46351972) has the molecular formula C24H30F2N4O4S and a molecular weight of 508.59 g/mol. Its IUPAC name is 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
PubChem CID46351972
Molecular FormulaC24H30F2N4O4S
Molecular Weight508.59 g/mol
Exact Mass508.20
IUPAC Name1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESCc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)NCCN2CCCC2)CC1
InChIInChI=1S/C24H30F2N4O4S/c1-17-23(22(34-28-17)7-5-18-4-6-20(25)16-21(18)26)35(32,33)30-13-8-19(9-14-30)24(31)27-10-15-29-11-2-3-12-29/h4-7,16,19H,2-3,8-15H2,1H3,(H,27,31)/b7-5+
InChIKeyXIOLDVOPKDODBE-FNORWQNLSA-N
XLogP3.04
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide
CID 46351689
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-phenylpropyl)piperidine-4-carboxamide
CID 46351910
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]-[(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
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
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-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 46351618

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-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 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) is 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-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-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)NCCN2CCCC2)CC1.
What is the InChIKey of 1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The InChIKey is XIOLDVOPKDODBE-FNORWQNLSA-N. The full InChI is InChI=1S/C24H30F2N4O4S/c1-17-23(22(34-28-17)7-5-18-4-6-20(25)16-21(18)26)35(32,33)30-13-8-19(9-14-30)24(31)27-10-15-29-11-2-3-12-29/h4-7,16,19H,2-3,8-15H2,1H3,(H,27,31)/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-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 508.59 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 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-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 46351972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).