(3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide

C27H30FN3O4S — CID 92887202

IUPAC(3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
SMILESCCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)C1
InChIInChI=1S/C27H30FN3O4S/c1-4-20-11-7-9-18(2)25(20)29-27(32)22-12-8-16-31(17-22)36(33,34)26-19(3)30-35-24(26)15-14-21-10-5-6-13-23(21)28/h5-7,9-11,13-15,22H,4,8,12,16-17H2,1-3H3,(H,29,32)/b15-14+/t22-/m0/s1
InChIKeyPDPPICPPGZTJKJ-FRFYRWIFSA-N
MW511.62 g/mol
LogP5.20
Rot. Bonds7

About (3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide

(3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 92887202) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is (3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
PubChem CID92887202
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC Name(3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
SMILESCCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)C1
InChIInChI=1S/C27H30FN3O4S/c1-4-20-11-7-9-18(2)25(20)29-27(32)22-12-8-16-31(17-22)36(33,34)26-19(3)30-35-24(26)15-14-21-10-5-6-13-23(21)28/h5-7,9-11,13-15,22H,4,8,12,16-17H2,1-3H3,(H,29,32)/b15-14+/t22-/m0/s1
InChIKeyPDPPICPPGZTJKJ-FRFYRWIFSA-N
XLogP5.20
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide
CID 92864691
(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
(3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864696
N-(3-chlorophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283804
(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
(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
(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92887131
[(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone
CID 92887197
(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)-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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-N-(2-ethyl-6-methylphenyl)-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-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is CCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)C1.
What is the InChIKey of (3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The InChIKey is PDPPICPPGZTJKJ-FRFYRWIFSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-4-20-11-7-9-18(2)25(20)29-27(32)22-12-8-16-31(17-22)36(33,34)26-19(3)30-35-24(26)15-14-21-10-5-6-13-23(21)28/h5-7,9-11,13-15,22H,4,8,12,16-17H2,1-3H3,(H,29,32)/b15-14+/t22-/m0/s1.
What are the key properties of (3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
(3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-ethyl-6-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92887202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).