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

C26H26FN3O5S — CID 92864696

IUPAC(3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)C2)c1
InChIInChI=1S/C26H26FN3O5S/c1-17-25(24(35-29-17)13-12-19-7-3-4-11-23(19)27)36(33,34)30-14-6-9-21(16-30)26(32)28-22-10-5-8-20(15-22)18(2)31/h3-5,7-8,10-13,15,21H,6,9,14,16H2,1-2H3,(H,28,32)/b13-12+/t21-/m0/s1
InChIKeyFFMQIMYFILRDGL-IWGBCORSSA-N
MW511.58 g/mol
LogP4.53
Rot. Bonds7

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

(3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 92864696) has the molecular formula C26H26FN3O5S and a molecular weight of 511.58 g/mol. Its IUPAC name is (3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
PubChem CID92864696
Molecular FormulaC26H26FN3O5S
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC Name(3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)C2)c1
InChIInChI=1S/C26H26FN3O5S/c1-17-25(24(35-29-17)13-12-19-7-3-4-11-23(19)27)36(33,34)30-14-6-9-21(16-30)26(32)28-22-10-5-8-20(15-22)18(2)31/h3-5,7-8,10-13,15,21H,6,9,14,16H2,1-2H3,(H,28,32)/b13-12+/t21-/m0/s1
InChIKeyFFMQIMYFILRDGL-IWGBCORSSA-N
XLogP4.53
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283804
N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283895
(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide
CID 92864691
(3S)-N-(2,5-difluorophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864656
(3R)-N-(2,4-difluorophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864679
(3S)-N-(3-chloro-2-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887168
(3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 98224683
(3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887202
(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 92864659
(3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864670
(3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 92887268
(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
CID 92887399

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (CID 92864696) is (3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is CC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)C2)c1.
What is the InChIKey of (3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The InChIKey is FFMQIMYFILRDGL-IWGBCORSSA-N. The full InChI is InChI=1S/C26H26FN3O5S/c1-17-25(24(35-29-17)13-12-19-7-3-4-11-23(19)27)36(33,34)30-14-6-9-21(16-30)26(32)28-22-10-5-8-20(15-22)18(2)31/h3-5,7-8,10-13,15,21H,6,9,14,16H2,1-2H3,(H,28,32)/b13-12+/t21-/m0/s1.
What are the key properties of (3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
(3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92864696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).