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

C28H32N4O5 — CID 77472225

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

tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate (PubChem CID 77472225) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 77472225
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N(CCO)C(=O)OC(C)(C)C)no2)cc1C#N
• InChI: InChI=1S/C28H32N4O5/c1-17(2)35-24-12-9-18(15-19(24)16-29)26-30-25(31-37-26)22-8-6-7-21-20(22)10-11-23(21)32(13-14-33)27(34)36-28(3,4)5/h6-9,12,15,17,23,33H,10-11,13-14H2,1-5H3
• InChIKey: HMGGETKBEDHZMH-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 121.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate (CID 77472225) is tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate.

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

The canonical SMILES for tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N(CCO)C(=O)OC(C)(C)C)no2)cc1C#N.

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

The InChIKey is HMGGETKBEDHZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-17(2)35-24-12-9-18(15-19(24)16-29)26-30-25(31-37-26)22-8-6-7-21-20(22)10-11-23(21)32(13-14-33)27(34)36-28(3,4)5/h6-9,12,15,17,23,33H,10-11,13-14H2,1-5H3.

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

tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 504.59 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 77472225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).