[(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone

C26H35N3O4S — CID 92887066

IUPAC[(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
SMILESCC[C@H]1CCCCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(C)cc2)C1
InChIInChI=1S/C26H35N3O4S/c1-4-23-9-5-6-17-29(23)26(30)22-8-7-16-28(18-22)34(31,32)25-20(3)27-33-24(25)15-14-21-12-10-19(2)11-13-21/h10-15,22-23H,4-9,16-18H2,1-3H3/b15-14+/t22-,23-/m0/s1
InChIKeyZPOVJRPWDDMMKK-PNVKXUSSSA-N
MW485.65 g/mol
LogP4.65
Rot. Bonds6

About [(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone

[(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone (PubChem CID 92887066) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is [(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
PubChem CID92887066
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name[(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
SMILESCC[C@H]1CCCCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(C)cc2)C1
InChIInChI=1S/C26H35N3O4S/c1-4-23-9-5-6-17-29(23)26(30)22-8-7-16-28(18-22)34(31,32)25-20(3)27-33-24(25)15-14-21-12-10-19(2)11-13-21/h10-15,22-23H,4-9,16-18H2,1-3H3/b15-14+/t22-,23-/m0/s1
InChIKeyZPOVJRPWDDMMKK-PNVKXUSSSA-N
XLogP4.65
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 92887086
N-[2-(dimethylamino)ethyl]-N-ethyl-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46351995
3,4-dihydro-2H-quinolin-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 92887075
(3R)-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92724998
(3R)-N-(2-methoxy-5-methylphenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887115
N-(4-cyanophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283785
(3S)-N-benzyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92725019
(3R)-N-cyclopentyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92724986
[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20969689
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
(3R)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92864633
(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
The IUPAC name of [(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone (CID 92887066) is [(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone.
What is the SMILES notation for [(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
The canonical SMILES for [(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone is CC[C@H]1CCCCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(C)cc2)C1.
What is the InChIKey of [(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
The InChIKey is ZPOVJRPWDDMMKK-PNVKXUSSSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-4-23-9-5-6-17-29(23)26(30)22-8-7-16-28(18-22)34(31,32)25-20(3)27-33-24(25)15-14-21-12-10-19(2)11-13-21/h10-15,22-23H,4-9,16-18H2,1-3H3/b15-14+/t22-,23-/m0/s1.
What are the key properties of [(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
[(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone has a molecular weight of 485.65 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 92887066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).