4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole

C21H21N3O2S — CID 22009852

IUPAC4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole
SMILESCc1csc(-c2nc(COc3ccc(CCCn4ccnc4)cc3)co2)c1
InChIInChI=1S/C21H21N3O2S/c1-16-11-20(27-14-16)21-23-18(13-26-21)12-25-19-6-4-17(5-7-19)3-2-9-24-10-8-22-15-24/h4-8,10-11,13-15H,2-3,9,12H2,1H3
InChIKeyDIAIESQEGSKGTC-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.12
Rot. Bonds8

About 4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole

4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole (PubChem CID 22009852) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole
PubChem CID22009852
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole
SMILESCc1csc(-c2nc(COc3ccc(CCCn4ccnc4)cc3)co2)c1
InChIInChI=1S/C21H21N3O2S/c1-16-11-20(27-14-16)21-23-18(13-26-21)12-25-19-6-4-17(5-7-19)3-2-9-24-10-8-22-15-24/h4-8,10-11,13-15H,2-3,9,12H2,1H3
InChIKeyDIAIESQEGSKGTC-UHFFFAOYSA-N
XLogP5.12
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole
CID 22009593
4-[[4-(3-imidazol-1-ylpropyl)-2-methoxyphenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole
CID 22009601
4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(2-phenylethyl)-1,3-oxazole
CID 22009780
2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole
CID 22009651
2-cyclohexyl-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole
CID 22009588
2-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-4-thiophen-2-yl-1,3-oxazole
CID 22009726
4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole
CID 139970266
[4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone
CID 22009790
1-[6-(4-methylthiophen-2-yl)oxyhexyl]imidazole
CID 67807379
4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole
CID 142666103
2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 104601036
4-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-2-thiophen-2-yl-1,3-oxazole
CID 139970353

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole?
The IUPAC name of 4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole (CID 22009852) is 4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole.
What is the SMILES notation for 4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole?
The canonical SMILES for 4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole is Cc1csc(-c2nc(COc3ccc(CCCn4ccnc4)cc3)co2)c1.
What is the InChIKey of 4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole?
The InChIKey is DIAIESQEGSKGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-16-11-20(27-14-16)21-23-18(13-26-21)12-25-19-6-4-17(5-7-19)3-2-9-24-10-8-22-15-24/h4-8,10-11,13-15H,2-3,9,12H2,1H3.
What are the key properties of 4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole?
4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole has a molecular weight of 379.49 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole is sourced from PubChem (CID 22009852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).