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

C23H26N4O4 — CID 162662313

IUPAC3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OC3CN(CCCO)C3)cc2)on1
InChIInChI=1S/C23H26N4O4/c1-17(29)23-24-9-11-27(23)14-19-13-21(31-25-19)8-5-18-3-6-20(7-4-18)30-22-15-26(16-22)10-2-12-28/h3-4,6-7,9,11,13,17,22,28-29H,2,10,12,14-16H2,1H3/t17-/m0/s1
InChIKeyBTSMQCOJRTZCNG-KRWDZBQOSA-N
MW422.49 g/mol
LogP1.82
Rot. Bonds8

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

3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol (PubChem CID 162662313) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol
PubChem CID162662313
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OC3CN(CCCO)C3)cc2)on1
InChIInChI=1S/C23H26N4O4/c1-17(29)23-24-9-11-27(23)14-19-13-21(31-25-19)8-5-18-3-6-20(7-4-18)30-22-15-26(16-22)10-2-12-28/h3-4,6-7,9,11,13,17,22,28-29H,2,10,12,14-16H2,1H3/t17-/m0/s1
InChIKeyBTSMQCOJRTZCNG-KRWDZBQOSA-N
XLogP1.82
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol?
The IUPAC name of 3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol (CID 162662313) is 3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol?
The canonical SMILES for 3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol is C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OC3CN(CCCO)C3)cc2)on1.
What is the InChIKey of 3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol?
The InChIKey is BTSMQCOJRTZCNG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-17(29)23-24-9-11-27(23)14-19-13-21(31-25-19)8-5-18-3-6-20(7-4-18)30-22-15-26(16-22)10-2-12-28/h3-4,6-7,9,11,13,17,22,28-29H,2,10,12,14-16H2,1H3/t17-/m0/s1.
What are the key properties of 3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol?
3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol has a molecular weight of 422.49 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol is sourced from PubChem (CID 162662313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).