4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole

C21H20ClN3O2S — CID 22009593

IUPAC4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole
SMILESCc1ccc(-c2nc(COc3ccc(CCCn4ccnc4)cc3Cl)co2)s1
InChIInChI=1S/C21H20ClN3O2S/c1-15-4-7-20(28-15)21-24-17(13-27-21)12-26-19-6-5-16(11-18(19)22)3-2-9-25-10-8-23-14-25/h4-8,10-11,13-14H,2-3,9,12H2,1H3
InChIKeyQDMIDLFQJHSXOJ-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.77
Rot. Bonds8

About 4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole

4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole (PubChem CID 22009593) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole
PubChem CID22009593
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole
SMILESCc1ccc(-c2nc(COc3ccc(CCCn4ccnc4)cc3Cl)co2)s1
InChIInChI=1S/C21H20ClN3O2S/c1-15-4-7-20(28-15)21-24-17(13-27-21)12-26-19-6-5-16(11-18(19)22)3-2-9-25-10-8-23-14-25/h4-8,10-11,13-14H,2-3,9,12H2,1H3
InChIKeyQDMIDLFQJHSXOJ-UHFFFAOYSA-N
XLogP5.77
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole?
The IUPAC name of 4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole (CID 22009593) is 4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole.
What is the SMILES notation for 4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole?
The canonical SMILES for 4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole is Cc1ccc(-c2nc(COc3ccc(CCCn4ccnc4)cc3Cl)co2)s1.
What is the InChIKey of 4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole?
The InChIKey is QDMIDLFQJHSXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-15-4-7-20(28-15)21-24-17(13-27-21)12-26-19-6-5-16(11-18(19)22)3-2-9-25-10-8-23-14-25/h4-8,10-11,13-14H,2-3,9,12H2,1H3.
What are the key properties of 4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole?
4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole has a molecular weight of 413.93 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole is sourced from PubChem (CID 22009593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).