(1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

C23H23N5O3 — CID 171521380

IUPAC(1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC#CCN3CCOCC3)cn2)on1
InChIInChI=1S/C23H23N5O3/c1-18(29)23-24-8-10-28(23)17-20-15-22(31-26-20)21-7-6-19(16-25-21)5-3-2-4-9-27-11-13-30-14-12-27/h6-8,10,15-16,18,29H,9,11-14,17H2,1H3/t18-/m0/s1
InChIKeyRORXOKNOJNIIQY-SFHVURJKSA-N
MW417.47 g/mol
LogP1.72
Rot. Bonds5

About (1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

(1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (PubChem CID 171521380) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
PubChem CID171521380
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC#CCN3CCOCC3)cn2)on1
InChIInChI=1S/C23H23N5O3/c1-18(29)23-24-8-10-28(23)17-20-15-22(31-26-20)21-7-6-19(16-25-21)5-3-2-4-9-27-11-13-30-14-12-27/h6-8,10,15-16,18,29H,9,11-14,17H2,1H3/t18-/m0/s1
InChIKeyRORXOKNOJNIIQY-SFHVURJKSA-N
XLogP1.72
TPSA89.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
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 (1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The IUPAC name of (1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (CID 171521380) is (1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC#CCN3CCOCC3)cn2)on1.
What is the InChIKey of (1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The InChIKey is RORXOKNOJNIIQY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-18(29)23-24-8-10-28(23)17-20-15-22(31-26-20)21-7-6-19(16-25-21)5-3-2-4-9-27-11-13-30-14-12-27/h6-8,10,15-16,18,29H,9,11-14,17H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
(1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol has a molecular weight of 417.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[[5-[5-(5-morpholin-4-ylpenta-1,3-diynyl)-2-pyridinyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 171521380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).