ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate

C25H24N4O4 — CID 163478378

About ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate

ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate (PubChem CID 163478378) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate
• PubChem CID: 163478378
• Molecular Formula: C25H24N4O4
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.18
• IUPAC Name: ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate
• SMILES: CCOC(=O)N=CC1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
• InChI: InChI=1S/C25H24N4O4/c1-4-31-25(30)27-14-17-8-10-20-19(17)6-5-7-21(20)23-28-24(33-29-23)16-9-11-22(32-15(2)3)18(12-16)13-26/h5-7,9,11-12,14-15,17H,4,8,10H2,1-3H3
• InChIKey: CCKNLYZTGDEZJA-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 110.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate?

The IUPAC name of ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate (CID 163478378) is ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate.

What is the SMILES notation for ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate?

The canonical SMILES for ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate is CCOC(=O)N=CC1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.

What is the InChIKey of ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate?

The InChIKey is CCKNLYZTGDEZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-4-31-25(30)27-14-17-8-10-20-19(17)6-5-7-21(20)23-28-24(33-29-23)16-9-11-22(32-15(2)3)18(12-16)13-26/h5-7,9,11-12,14-15,17H,4,8,10H2,1-3H3.

What are the key properties of ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate?

ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate has a molecular weight of 444.49 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate is sourced from PubChem (CID 163478378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).