2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone

C28H31N5O3 — CID 58355026

About 2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone

2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone (PubChem CID 58355026) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone
• PubChem CID: 58355026
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: 2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@@H]4NCC(=O)N3CCCC3)no2)ccc1OC(C)C
• InChI: InChI=1S/C28H31N5O3/c1-18(2)35-25-13-12-19(16-24(25)29-3)28-31-27(32-36-28)22-10-6-9-21-20(22)8-7-11-23(21)30-17-26(34)33-14-4-5-15-33/h6,9-10,12-13,16,18,23,30H,4-5,7-8,11,14-15,17H2,1-2H3/t23-/m0/s1
• InChIKey: RZQXJNWTYOAEQQ-QHCPKHFHSA-N
• XLogP: 5.33
• TPSA: 84.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone (CID 58355026) is 2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@@H]4NCC(=O)N3CCCC3)no2)ccc1OC(C)C.

What is the InChIKey of 2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone?

The InChIKey is RZQXJNWTYOAEQQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-18(2)35-25-13-12-19(16-24(25)29-3)28-31-27(32-36-28)22-10-6-9-21-20(22)8-7-11-23(21)30-17-26(34)33-14-4-5-15-33/h6,9-10,12-13,16,18,23,30H,4-5,7-8,11,14-15,17H2,1-2H3/t23-/m0/s1.

What are the key properties of 2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone?

2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 485.59 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 58355026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).