4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide

C24H25N5O4 — CID 166366840

IUPAC4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide
SMILESCC(C)c1ocnc1CNC(=O)c1ccc(Cn2cc(COc3cccc(O)c3)nn2)cc1
InChIInChI=1S/C24H25N5O4/c1-16(2)23-22(26-15-33-23)11-25-24(31)18-8-6-17(7-9-18)12-29-13-19(27-28-29)14-32-21-5-3-4-20(30)10-21/h3-10,13,15-16,30H,11-12,14H2,1-2H3,(H,25,31)
InChIKeyUJDMINAVKQNTKY-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.65
Rot. Bonds9

About 4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide

4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide (PubChem CID 166366840) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide
PubChem CID166366840
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide
SMILESCC(C)c1ocnc1CNC(=O)c1ccc(Cn2cc(COc3cccc(O)c3)nn2)cc1
InChIInChI=1S/C24H25N5O4/c1-16(2)23-22(26-15-33-23)11-25-24(31)18-8-6-17(7-9-18)12-29-13-19(27-28-29)14-32-21-5-3-4-20(30)10-21/h3-10,13,15-16,30H,11-12,14H2,1-2H3,(H,25,31)
InChIKeyUJDMINAVKQNTKY-UHFFFAOYSA-N
XLogP3.65
TPSA115.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[5-(difluoromethyl)-1,3-oxazol-4-yl]methyl]-5-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]furan-2-carboxamide
CID 166366776
3-[[1-[[5-(aminomethyl)-1,3-oxazol-4-yl]methyl]triazol-4-yl]methoxy]phenol
CID 167791251
3-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]phenol
CID 166366791
3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol
CID 166267088
4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 127038779
3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol
CID 167992744
[4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine
CID 167874836
methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate
CID 177434929
2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 100830161
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-4-[(3-chlorophenoxy)methyl]benzamide
CID 19332958
3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol
CID 166366605
[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-phenylmethanone
CID 134818047

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide?
The IUPAC name of 4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide (CID 166366840) is 4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide is CC(C)c1ocnc1CNC(=O)c1ccc(Cn2cc(COc3cccc(O)c3)nn2)cc1.
What is the InChIKey of 4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide?
The InChIKey is UJDMINAVKQNTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-16(2)23-22(26-15-33-23)11-25-24(31)18-8-6-17(7-9-18)12-29-13-19(27-28-29)14-32-21-5-3-4-20(30)10-21/h3-10,13,15-16,30H,11-12,14H2,1-2H3,(H,25,31).
What are the key properties of 4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide?
4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide has a molecular weight of 447.50 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide is sourced from PubChem (CID 166366840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).