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

C22H25N3O3 — CID 142479411

IUPAC(1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESCC[C@H](C)COc1ccc(C#Cc2cc(Cn3ccnc3[C@H](C)O)no2)cc1
InChIInChI=1S/C22H25N3O3/c1-4-16(2)15-27-20-8-5-18(6-9-20)7-10-21-13-19(24-28-21)14-25-12-11-23-22(25)17(3)26/h5-6,8-9,11-13,16-17,26H,4,14-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyBVMBKKULCBEXOJ-IRXDYDNUSA-N
MW379.46 g/mol
LogP3.80
Rot. Bonds7

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

(1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (PubChem CID 142479411) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
PubChem CID142479411
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESCC[C@H](C)COc1ccc(C#Cc2cc(Cn3ccnc3[C@H](C)O)no2)cc1
InChIInChI=1S/C22H25N3O3/c1-4-16(2)15-27-20-8-5-18(6-9-20)7-10-21-13-19(24-28-21)14-25-12-11-23-22(25)17(3)26/h5-6,8-9,11-13,16-17,26H,4,14-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyBVMBKKULCBEXOJ-IRXDYDNUSA-N
XLogP3.80
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The IUPAC name of (1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (CID 142479411) is (1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is CC[C@H](C)COc1ccc(C#Cc2cc(Cn3ccnc3[C@H](C)O)no2)cc1.
What is the InChIKey of (1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The InChIKey is BVMBKKULCBEXOJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-16(2)15-27-20-8-5-18(6-9-20)7-10-21-13-19(24-28-21)14-25-12-11-23-22(25)17(3)26/h5-6,8-9,11-13,16-17,26H,4,14-15H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
(1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol has a molecular weight of 379.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 142479411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).