2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C25H32ClN3O4 — CID 124981066

IUPAC2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1noc(C)c1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1
InChIInChI=1S/C25H32ClN3O4/c1-18-23(19(2)33-27-18)24(31)29-13-7-10-25(16-29,15-22(30)28-11-4-3-5-12-28)17-32-21-9-6-8-20(26)14-21/h6,8-9,14H,3-5,7,10-13,15-17H2,1-2H3/t25-/m0/s1
InChIKeyMNNJUBHQKXIJGG-VWLOTQADSA-N
MW474.00 g/mol
LogP4.65
Rot. Bonds6

About 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 124981066) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID124981066
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Name2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1noc(C)c1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1
InChIInChI=1S/C25H32ClN3O4/c1-18-23(19(2)33-27-18)24(31)29-13-7-10-25(16-29,15-22(30)28-11-4-3-5-12-28)17-32-21-9-6-8-20(26)14-21/h6,8-9,14H,3-5,7,10-13,15-17H2,1-2H3/t25-/m0/s1
InChIKeyMNNJUBHQKXIJGG-VWLOTQADSA-N
XLogP4.65
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078070
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079016
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125001323
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078169
2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081701
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone
CID 125019912
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000730
1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110078974
2-[3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081008
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124995083
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959001
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081641

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 124981066) is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is Cc1noc(C)c1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1.
What is the InChIKey of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is MNNJUBHQKXIJGG-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-18-23(19(2)33-27-18)24(31)29-13-7-10-25(16-29,15-22(30)28-11-4-3-5-12-28)17-32-21-9-6-8-20(26)14-21/h6,8-9,14H,3-5,7,10-13,15-17H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 474.00 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 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124981066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).