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

C25H25ClFN3O4S — CID 22576701

IUPACN-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C25H25ClFN3O4S/c1-16-3-5-18(6-4-16)7-10-23-24(17(2)29-34-23)35(32,33)30-13-11-19(12-14-30)25(31)28-22-9-8-20(27)15-21(22)26/h3-10,15,19H,11-14H2,1-2H3,(H,28,31)/b10-7+
InChIKeyYMJCZGCWCRPMJG-JXMROGBWSA-N
MW518.01 g/mol
LogP5.29
Rot. Bonds6

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

N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 22576701) has the molecular formula C25H25ClFN3O4S and a molecular weight of 518.01 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID22576701
Molecular FormulaC25H25ClFN3O4S
Molecular Weight518.01 g/mol
Exact Mass517.12
IUPAC NameN-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C25H25ClFN3O4S/c1-16-3-5-18(6-4-16)7-10-23-24(17(2)29-34-23)35(32,33)30-13-11-19(12-14-30)25(31)28-22-9-8-20(27)15-21(22)26/h3-10,15,19H,11-14H2,1-2H3,(H,28,31)/b10-7+
InChIKeyYMJCZGCWCRPMJG-JXMROGBWSA-N
XLogP5.29
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-difluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351408
(3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887113
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
N-(2-methoxy-5-methylphenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351488
N-[4-(diethylamino)-2-methylphenyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351492
N-(4-chloro-2-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283795
1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 22576693
N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 20858471
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
methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 46351505
1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46351537
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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (CID 22576701) is N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is YMJCZGCWCRPMJG-JXMROGBWSA-N. The full InChI is InChI=1S/C25H25ClFN3O4S/c1-16-3-5-18(6-4-16)7-10-23-24(17(2)29-34-23)35(32,33)30-13-11-19(12-14-30)25(31)28-22-9-8-20(27)15-21(22)26/h3-10,15,19H,11-14H2,1-2H3,(H,28,31)/b10-7+.
What are the key properties of N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 518.01 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 22576701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).