3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol

C24H29N5O4 — CID 142479530

About 3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol

3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol (PubChem CID 142479530) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol
• PubChem CID: 142479530
• Molecular Formula: C24H29N5O4
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.22
• IUPAC Name: 3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol
• SMILES: C[C@H](O)c1nccn1C(CN)c1cc(C#Cc2ccc(OC3CN(CCCO)C3)cc2)no1
• InChI: InChI=1S/C24H29N5O4/c1-17(31)24-26-9-11-29(24)22(14-25)23-13-19(27-33-23)6-3-18-4-7-20(8-5-18)32-21-15-28(16-21)10-2-12-30/h4-5,7-9,11,13,17,21-22,30-31H,2,10,12,14-16,25H2,1H3/t17-,22?/m0/s1
• InChIKey: HXPWHVUYNBPAHQ-LBOXEOMUSA-N
• XLogP: 1.32
• TPSA: 122.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol?

The IUPAC name of 3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol (CID 142479530) is 3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol.

What is the SMILES notation for 3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol?

The canonical SMILES for 3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol is C[C@H](O)c1nccn1C(CN)c1cc(C#Cc2ccc(OC3CN(CCCO)C3)cc2)no1.

What is the InChIKey of 3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol?

The InChIKey is HXPWHVUYNBPAHQ-LBOXEOMUSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-17(31)24-26-9-11-29(24)22(14-25)23-13-19(27-33-23)6-3-18-4-7-20(8-5-18)32-21-15-28(16-21)10-2-12-30/h4-5,7-9,11,13,17,21-22,30-31H,2,10,12,14-16,25H2,1H3/t17-,22?/m0/s1.

What are the key properties of 3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol?

3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol has a molecular weight of 451.53 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol is sourced from PubChem (CID 142479530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).