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

C26H28FN3O4S — CID 92887216

IUPAC(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)C2)cc1
InChIInChI=1S/C26H28FN3O4S/c1-18-10-13-22(14-11-18)29(3)26(31)21-8-6-16-30(17-21)35(32,33)25-19(2)28-34-24(25)15-12-20-7-4-5-9-23(20)27/h4-5,7,9-15,21H,6,8,16-17H2,1-3H3/b15-12+/t21-/m0/s1
InChIKeyDHQCSYCUYCHSNQ-NKSQBSFPSA-N
MW497.59 g/mol
LogP4.66
Rot. Bonds6

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

(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide (PubChem CID 92887216) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide
PubChem CID92887216
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)C2)cc1
InChIInChI=1S/C26H28FN3O4S/c1-18-10-13-22(14-11-18)29(3)26(31)21-8-6-16-30(17-21)35(32,33)25-19(2)28-34-24(25)15-12-20-7-4-5-9-23(20)27/h4-5,7,9-15,21H,6,8,16-17H2,1-3H3/b15-12+/t21-/m0/s1
InChIKeyDHQCSYCUYCHSNQ-NKSQBSFPSA-N
XLogP4.66
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide
CID 92864691
(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)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92887322
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
(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
[(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 93041357
(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
(3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864696
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide (CID 92887216) is (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide is Cc1ccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)C2)cc1.
What is the InChIKey of (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide?
The InChIKey is DHQCSYCUYCHSNQ-NKSQBSFPSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-18-10-13-22(14-11-18)29(3)26(31)21-8-6-16-30(17-21)35(32,33)25-19(2)28-34-24(25)15-12-20-7-4-5-9-23(20)27/h4-5,7,9-15,21H,6,8,16-17H2,1-3H3/b15-12+/t21-/m0/s1.
What are the key properties of (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide?
(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide has a molecular weight of 497.59 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92887216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).