(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

C28H32N2O4 — CID 58825300

IUPAC(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
SMILESCc1cnc(-c2cc3c(OC[C@@H](O)CN4CCC(c5ccc(C)c(C)c5)CC4)cccc3o2)o1
InChIInChI=1S/C28H32N2O4/c1-18-7-8-22(13-19(18)2)21-9-11-30(12-10-21)16-23(31)17-32-25-5-4-6-26-24(25)14-27(34-26)28-29-15-20(3)33-28/h4-8,13-15,21,23,31H,9-12,16-17H2,1-3H3/t23-/m0/s1
InChIKeyKCMLUQARXOHSCV-QHCPKHFHSA-N
MW460.57 g/mol
LogP5.63
Rot. Bonds7

About (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol (PubChem CID 58825300) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
PubChem CID58825300
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
SMILESCc1cnc(-c2cc3c(OC[C@@H](O)CN4CCC(c5ccc(C)c(C)c5)CC4)cccc3o2)o1
InChIInChI=1S/C28H32N2O4/c1-18-7-8-22(13-19(18)2)21-9-11-30(12-10-21)16-23(31)17-32-25-5-4-6-26-24(25)14-27(34-26)28-29-15-20(3)33-28/h4-8,13-15,21,23,31H,9-12,16-17H2,1-3H3/t23-/m0/s1
InChIKeyKCMLUQARXOHSCV-QHCPKHFHSA-N
XLogP5.63
TPSA71.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 21306452
(2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride
CID 87956959
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 21306533
ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 142942868
1-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]-3-[4-(2,4,6-trimethoxyphenyl)piperidin-1-yl]propan-2-ol
CID 10229906
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129
1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 21306549
1-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 135794314
(2R)-1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;(2S)-1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate
CID 159223032
(C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate
CID 142029351
1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride
CID 69497881
1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol
CID 135600684

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?
The IUPAC name of (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol (CID 58825300) is (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol is Cc1cnc(-c2cc3c(OC[C@@H](O)CN4CCC(c5ccc(C)c(C)c5)CC4)cccc3o2)o1.
What is the InChIKey of (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?
The InChIKey is KCMLUQARXOHSCV-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-18-7-8-22(13-19(18)2)21-9-11-30(12-10-21)16-23(31)17-32-25-5-4-6-26-24(25)14-27(34-26)28-29-15-20(3)33-28/h4-8,13-15,21,23,31H,9-12,16-17H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?
(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol has a molecular weight of 460.57 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol is sourced from PubChem (CID 58825300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).