ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C24H27N5O5 — CID 43065734

About ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 43065734) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 43065734
• Molecular Formula: C24H27N5O5
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.20
• IUPAC Name: ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1C
• InChI: InChI=1S/C24H27N5O5/c1-5-32-24(31)19-14(2)20(26-15(19)3)21(30)16(4)28-8-10-29(11-9-28)23-17(13-25)27-22(34-23)18-7-6-12-33-18/h6-7,12,16,26H,5,8-11H2,1-4H3
• InChIKey: PMBWIFNNNATWPB-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 128.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 43065734) is ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1C.

What is the InChIKey of ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is PMBWIFNNNATWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-5-32-24(31)19-14(2)20(26-15(19)3)21(30)16(4)28-8-10-29(11-9-28)23-17(13-25)27-22(34-23)18-7-6-12-33-18/h6-7,12,16,26H,5,8-11H2,1-4H3.

What are the key properties of ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 43065734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).