3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide

C29H28N4O4 — CID 167451709

IUPAC3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3cccc(C(N)=O)c3)cc2)on1
InChIInChI=1S/C29H28N4O4/c1-20(36-27-7-2-3-16-35-27)29-31-14-15-33(29)19-25-18-26(37-32-25)23-12-10-21(11-13-23)8-9-22-5-4-6-24(17-22)28(30)34/h4-6,10-15,17-18,20,27H,2-3,7,16,19H2,1H3,(H2,30,34)/t20-,27?/m0/s1
InChIKeyPUNMXHRYQXWBTC-SVQMELKDSA-N
MW496.57 g/mol
LogP4.69
Rot. Bonds7

About 3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide

3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide (PubChem CID 167451709) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound Name3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide
PubChem CID167451709
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3cccc(C(N)=O)c3)cc2)on1
InChIInChI=1S/C29H28N4O4/c1-20(36-27-7-2-3-16-35-27)29-31-14-15-33(29)19-25-18-26(37-32-25)23-12-10-21(11-13-23)8-9-22-5-4-6-24(17-22)28(30)34/h4-6,10-15,17-18,20,27H,2-3,7,16,19H2,1H3,(H2,30,34)/t20-,27?/m0/s1
InChIKeyPUNMXHRYQXWBTC-SVQMELKDSA-N
XLogP4.69
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
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-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide?
The IUPAC name of 3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide (CID 167451709) is 3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide.
What is the SMILES notation for 3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide?
The canonical SMILES for 3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3cccc(C(N)=O)c3)cc2)on1.
What is the InChIKey of 3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide?
The InChIKey is PUNMXHRYQXWBTC-SVQMELKDSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-20(36-27-7-2-3-16-35-27)29-31-14-15-33(29)19-25-18-26(37-32-25)23-12-10-21(11-13-23)8-9-22-5-4-6-24(17-22)28(30)34/h4-6,10-15,17-18,20,27H,2-3,7,16,19H2,1H3,(H2,30,34)/t20-,27?/m0/s1.
What are the key properties of 3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide?
3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide has a molecular weight of 496.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 167451709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).