(1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

C23H26N4O4 — CID 142479699

IUPAC(1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCNC3COC3)cc2)on1
InChIInChI=1S/C23H26N4O4/c1-17(28)23-25-10-11-27(23)14-19-13-22(31-26-19)8-5-18-3-6-21(7-4-18)30-12-2-9-24-20-15-29-16-20/h3-4,6-7,10-11,13,17,20,24,28H,2,9,12,14-16H2,1H3/t17-/m0/s1
InChIKeyOXWIRLUKKTUJIR-KRWDZBQOSA-N
MW422.49 g/mol
LogP2.13
Rot. Bonds9

About (1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

(1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (PubChem CID 142479699) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
PubChem CID142479699
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCNC3COC3)cc2)on1
InChIInChI=1S/C23H26N4O4/c1-17(28)23-25-10-11-27(23)14-19-13-22(31-26-19)8-5-18-3-6-21(7-4-18)30-12-2-9-24-20-15-29-16-20/h3-4,6-7,10-11,13,17,20,24,28H,2,9,12,14-16H2,1H3/t17-/m0/s1
InChIKeyOXWIRLUKKTUJIR-KRWDZBQOSA-N
XLogP2.13
TPSA94.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The IUPAC name of (1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (CID 142479699) is (1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCNC3COC3)cc2)on1.
What is the InChIKey of (1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The InChIKey is OXWIRLUKKTUJIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-17(28)23-25-10-11-27(23)14-19-13-22(31-26-19)8-5-18-3-6-21(7-4-18)30-12-2-9-24-20-15-29-16-20/h3-4,6-7,10-11,13,17,20,24,28H,2,9,12,14-16H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
(1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol has a molecular weight of 422.49 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 142479699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).