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

C25H21N3O3 — CID 45493268

IUPAC2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
SMILESCc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(N4CCCCC4)o3)cccc2c1=O
InChIInChI=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
InChIKeyZMOXHMKHTDHGDR-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.29
Rot. Bonds3

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 Name2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
PubChem CID45493268
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name2-(3-methyl-4-oxo-2-phenylchromen-8-yl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
SMILESCc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(N4CCCCC4)o3)cccc2c1=O
InChIInChI=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
InChIKeyZMOXHMKHTDHGDR-UHFFFAOYSA-N
XLogP5.29
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).