3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide

C26H27N5O4 — CID 58354967

About 3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide

3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide (PubChem CID 58354967) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide
• PubChem CID: 58354967
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: 3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@@H]4NC(=O)N3CC(O)C3)no2)ccc1OC(C)C
• InChI: InChI=1S/C26H27N5O4/c1-15(2)34-23-11-10-16(12-22(23)27-3)25-29-24(30-35-25)20-8-4-7-19-18(20)6-5-9-21(19)28-26(33)31-13-17(32)14-31/h4,7-8,10-12,15,17,21,32H,5-6,9,13-14H2,1-2H3,(H,28,33)/t21-/m0/s1
• InChIKey: BTYCBRPHZXPBIB-NRFANRHFSA-N
• XLogP: 4.51
• TPSA: 105.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
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 3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide?

The IUPAC name of 3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide (CID 58354967) is 3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide.

What is the SMILES notation for 3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide?

The canonical SMILES for 3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@@H]4NC(=O)N3CC(O)C3)no2)ccc1OC(C)C.

What is the InChIKey of 3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide?

The InChIKey is BTYCBRPHZXPBIB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-15(2)34-23-11-10-16(12-22(23)27-3)25-29-24(30-35-25)20-8-4-7-19-18(20)6-5-9-21(19)28-26(33)31-13-17(32)14-31/h4,7-8,10-12,15,17,21,32H,5-6,9,13-14H2,1-2H3,(H,28,33)/t21-/m0/s1.

What are the key properties of 3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide?

3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[(1S)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]azetidine-1-carboxamide is sourced from PubChem (CID 58354967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).