2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile

C25H21N3O3 — CID 45493268

About 2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile

2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile (PubChem CID 45493268) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
• PubChem CID: 45493268
• Molecular Formula: C25H21N3O3
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.16
• IUPAC Name: 2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
• SMILES: Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(N4CCCCC4)o3)cccc2c1=O
• InChI: InChI=1S/C25H21N3O3/c1-16-21(29)18-11-8-12-19(23(18)30-22(16)17-9-4-2-5-10-17)24-27-20(15-26)25(31-24)28-13-6-3-7-14-28/h2,4-5,8-12H,3,6-7,13-14H2,1H3
• InChIKey: ZMOXHMKHTDHGDR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 83.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile (CID 45493268) is 2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile is Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(N4CCCCC4)o3)cccc2c1=O.

What is the InChIKey of 2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?

The InChIKey is ZMOXHMKHTDHGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-16-21(29)18-11-8-12-19(23(18)30-22(16)17-9-4-2-5-10-17)24-27-20(15-26)25(31-24)28-13-6-3-7-14-28/h2,4-5,8-12H,3,6-7,13-14H2,1H3.

What are the key properties of 2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?

2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 411.46 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 45493268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).