[5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

C23H31N3O4S — CID 53168521

IUPAC[5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
SMILESCc1oc(C2CCN(S(=O)(=O)CCc3ccccc3)CC2)nc1C(=O)N1CCCCC1
InChIInChI=1S/C23H31N3O4S/c1-18-21(23(27)25-13-6-3-7-14-25)24-22(30-18)20-10-15-26(16-11-20)31(28,29)17-12-19-8-4-2-5-9-19/h2,4-5,8-9,20H,3,6-7,10-17H2,1H3
InChIKeyMMLBIBBCMICGRI-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.36
Rot. Bonds6

About [5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

[5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 53168521) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is [5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
PubChem CID53168521
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name[5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
SMILESCc1oc(C2CCN(S(=O)(=O)CCc3ccccc3)CC2)nc1C(=O)N1CCCCC1
InChIInChI=1S/C23H31N3O4S/c1-18-21(23(27)25-13-6-3-7-14-25)24-22(30-18)20-10-15-26(16-11-20)31(28,29)17-12-19-8-4-2-5-9-19/h2,4-5,8-9,20H,3,6-7,10-17H2,1H3
InChIKeyMMLBIBBCMICGRI-UHFFFAOYSA-N
XLogP3.36
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N,5-trimethyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
CID 53168509
1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 71837765
[2-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 71837505
(3,5-dimethylphenyl)-[4-[5-methyl-4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 71837745
3-(2-methoxyphenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]propan-1-one
CID 71837780
(2,4-dimethylphenyl)-[4-[5-methyl-4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 71837736
2-cyclopentyl-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 71837810
(4-ethoxyphenyl)-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 71837791
(2,5-difluorophenyl)-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 71837787
(2-chloro-5-fluorophenyl)-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 53168372
2-cyclobutyl-N,5-dimethyl-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide
CID 53195326
(2-cyclobutyl-5-methyl-1,3-oxazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53195306

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (CID 53168521) is [5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is Cc1oc(C2CCN(S(=O)(=O)CCc3ccccc3)CC2)nc1C(=O)N1CCCCC1.
What is the InChIKey of [5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is MMLBIBBCMICGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-18-21(23(27)25-13-6-3-7-14-25)24-22(30-18)20-10-15-26(16-11-20)31(28,29)17-12-19-8-4-2-5-9-19/h2,4-5,8-9,20H,3,6-7,10-17H2,1H3.
What are the key properties of [5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
[5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 445.59 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 53168521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).