3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole

C27H26N4O3 — CID 172515361

IUPAC3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccncc3)cc2)on1
InChIInChI=1S/C27H26N4O3/c1-20(33-26-4-2-3-17-32-26)27-29-15-16-31(27)19-24-18-25(34-30-24)23-9-7-21(8-10-23)5-6-22-11-13-28-14-12-22/h7-16,18,20,26H,2-4,17,19H2,1H3/t20-,26?/m0/s1
InChIKeyRBXCWTLEZUNKBC-DQUNLGLBSA-N
MW454.53 g/mol
LogP4.99
Rot. Bonds6

About 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole

3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole (PubChem CID 172515361) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole
PubChem CID172515361
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccncc3)cc2)on1
InChIInChI=1S/C27H26N4O3/c1-20(33-26-4-2-3-17-32-26)27-29-15-16-31(27)19-24-18-25(34-30-24)23-9-7-21(8-10-23)5-6-22-11-13-28-14-12-22/h7-16,18,20,26H,2-4,17,19H2,1H3/t20-,26?/m0/s1
InChIKeyRBXCWTLEZUNKBC-DQUNLGLBSA-N
XLogP4.99
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole?
The IUPAC name of 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole (CID 172515361) is 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole?
The canonical SMILES for 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccncc3)cc2)on1.
What is the InChIKey of 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole?
The InChIKey is RBXCWTLEZUNKBC-DQUNLGLBSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-20(33-26-4-2-3-17-32-26)27-29-15-16-31(27)19-24-18-25(34-30-24)23-9-7-21(8-10-23)5-6-22-11-13-28-14-12-22/h7-16,18,20,26H,2-4,17,19H2,1H3/t20-,26?/m0/s1.
What are the key properties of 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole?
3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole has a molecular weight of 454.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 172515361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).