4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole

C21H21N3O2S — CID 142666103

IUPAC4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CCCn3ccnc3)c(COc3ccccc3)o2)s1
InChIInChI=1S/C21H21N3O2S/c1-16-9-10-20(27-16)21-23-18(8-5-12-24-13-11-22-15-24)19(26-21)14-25-17-6-3-2-4-7-17/h2-4,6-7,9-11,13,15H,5,8,12,14H2,1H3
InChIKeyPIJZORVPRHOQSS-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.12
Rot. Bonds8

About 4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole

4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole (PubChem CID 142666103) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole
PubChem CID142666103
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CCCn3ccnc3)c(COc3ccccc3)o2)s1
InChIInChI=1S/C21H21N3O2S/c1-16-9-10-20(27-16)21-23-18(8-5-12-24-13-11-22-15-24)19(26-21)14-25-17-6-3-2-4-7-17/h2-4,6-7,9-11,13,15H,5,8,12,14H2,1H3
InChIKeyPIJZORVPRHOQSS-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-[[4-(3-imidazol-1-ylpropyl)-2-methoxyphenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole
CID 22009601
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)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole
CID 22009852
4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(2-phenylethyl)-1,3-oxazole
CID 22009780
N-(3-imidazol-1-ylpropyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 9463031
1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole
CID 101469157
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide
CID 16824241
2-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-4-thiophen-2-yl-1,3-oxazole
CID 22009726
3-(3-imidazol-1-ylpropoxy)phenol
CID 61492833
N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride
CID 18349638
2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole
CID 22009651
1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole?
The IUPAC name of 4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole (CID 142666103) is 4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole.
What is the SMILES notation for 4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole?
The canonical SMILES for 4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole is Cc1ccc(-c2nc(CCCn3ccnc3)c(COc3ccccc3)o2)s1.
What is the InChIKey of 4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole?
The InChIKey is PIJZORVPRHOQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-16-9-10-20(27-16)21-23-18(8-5-12-24-13-11-22-15-24)19(26-21)14-25-17-6-3-2-4-7-17/h2-4,6-7,9-11,13,15H,5,8,12,14H2,1H3.
What are the key properties of 4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole?
4-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-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-(3-imidazol-1-ylpropyl)-2-(5-methylthiophen-2-yl)-5-(phenoxymethyl)-1,3-oxazole is sourced from PubChem (CID 142666103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).