[(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone

C22H29N3O4S2 — CID 92667425

IUPAC[(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
SMILESCc1noc(/C=C/c2cccs2)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC[C@@H](C)C2)C1
InChIInChI=1S/C22H29N3O4S2/c1-16-6-3-11-24(14-16)22(26)18-7-4-12-25(15-18)31(27,28)21-17(2)23-29-20(21)10-9-19-8-5-13-30-19/h5,8-10,13,16,18H,3-4,6-7,11-12,14-15H2,1-2H3/b10-9+/t16-,18-/m1/s1
InChIKeyODFYDJLUJOMJPM-NKHMXISVSA-N
MW463.63 g/mol
LogP3.87
Rot. Bonds5

About [(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone

[(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone (PubChem CID 92667425) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is [(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
PubChem CID92667425
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name[(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
SMILESCc1noc(/C=C/c2cccs2)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC[C@@H](C)C2)C1
InChIInChI=1S/C22H29N3O4S2/c1-16-6-3-11-24(14-16)22(26)18-7-4-12-25(15-18)31(27,28)21-17(2)23-29-20(21)10-9-19-8-5-13-30-19/h5,8-10,13,16,18H,3-4,6-7,11-12,14-15H2,1-2H3/b10-9+/t16-,18-/m1/s1
InChIKeyODFYDJLUJOMJPM-NKHMXISVSA-N
XLogP3.87
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone with MolForge

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Related Compounds

(3S)-N-methyl-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92708621
[1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 20969722
N-cycloheptyl-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 20950566
(3S)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-propylpiperidine-3-carboxamide
CID 92667430
N-(2-methylphenyl)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 20879653
azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 92864805
[(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
[(3S)-3-methylpiperidin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 51607049
[(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
1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 5309162
[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
CID 99733799
[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 20858469

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
The IUPAC name of [(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone (CID 92667425) is [(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone.
What is the SMILES notation for [(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
The canonical SMILES for [(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone is Cc1noc(/C=C/c2cccs2)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC[C@@H](C)C2)C1.
What is the InChIKey of [(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
The InChIKey is ODFYDJLUJOMJPM-NKHMXISVSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-16-6-3-11-24(14-16)22(26)18-7-4-12-25(15-18)31(27,28)21-17(2)23-29-20(21)10-9-19-8-5-13-30-19/h5,8-10,13,16,18H,3-4,6-7,11-12,14-15H2,1-2H3/b10-9+/t16-,18-/m1/s1.
What are the key properties of [(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
[(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone has a molecular weight of 463.63 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 92667425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).