1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C28H27N3O2 — CID 172549605

IUPAC1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1oc(-c2ccc(-c3ccncc3)cc2)nc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C28H27N3O2/c1-20-26(18-31-16-12-28(13-17-31)25-5-3-2-4-24(25)19-32-28)30-27(33-20)23-8-6-21(7-9-23)22-10-14-29-15-11-22/h2-11,14-15H,12-13,16-19H2,1H3
InChIKeyBPQYBKGSVODYSR-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.73
Rot. Bonds4

About 1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 172549605) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID172549605
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1oc(-c2ccc(-c3ccncc3)cc2)nc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C28H27N3O2/c1-20-26(18-31-16-12-28(13-17-31)25-5-3-2-4-24(25)19-32-28)30-27(33-20)23-8-6-21(7-9-23)22-10-14-29-15-11-22/h2-11,14-15H,12-13,16-19H2,1H3
InChIKeyBPQYBKGSVODYSR-UHFFFAOYSA-N
XLogP5.73
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 172549605) is 1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Cc1oc(-c2ccc(-c3ccncc3)cc2)nc1CN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is BPQYBKGSVODYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-20-26(18-31-16-12-28(13-17-31)25-5-3-2-4-24(25)19-32-28)30-27(33-20)23-8-6-21(7-9-23)22-10-14-29-15-11-22/h2-11,14-15H,12-13,16-19H2,1H3.
What are the key properties of 1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 437.54 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-methyl-2-(4-pyridin-4-ylphenyl)-1,3-oxazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 172549605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).