(1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

C24H28N4O3 — CID 171521388

IUPAC(1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CCCCN3CCOCC3)cc2)on1
InChIInChI=1S/C24H28N4O3/c1-19(29)24-25-10-12-28(24)18-22-17-23(31-26-22)21-8-6-20(7-9-21)5-3-2-4-11-27-13-15-30-16-14-27/h6-10,12,17,19,29H,2,4,11,13-16,18H2,1H3/t19-/m0/s1
InChIKeyVSYSAHYNOHTGDZ-IBGZPJMESA-N
MW420.51 g/mol
LogP3.10
Rot. Bonds7

About (1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

(1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (PubChem CID 171521388) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
PubChem CID171521388
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CCCCN3CCOCC3)cc2)on1
InChIInChI=1S/C24H28N4O3/c1-19(29)24-25-10-12-28(24)18-22-17-23(31-26-22)21-8-6-20(7-9-21)5-3-2-4-11-27-13-15-30-16-14-27/h6-10,12,17,19,29H,2,4,11,13-16,18H2,1H3/t19-/m0/s1
InChIKeyVSYSAHYNOHTGDZ-IBGZPJMESA-N
XLogP3.10
TPSA76.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The IUPAC name of (1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (CID 171521388) is (1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CCCCN3CCOCC3)cc2)on1.
What is the InChIKey of (1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The InChIKey is VSYSAHYNOHTGDZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N4O3/c1-19(29)24-25-10-12-28(24)18-22-17-23(31-26-22)21-8-6-20(7-9-21)5-3-2-4-11-27-13-15-30-16-14-27/h6-10,12,17,19,29H,2,4,11,13-16,18H2,1H3/t19-/m0/s1.
What are the key properties of (1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
(1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol has a molecular weight of 420.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 171521388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).