2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile

C21H20BrN3O3 — CID 50752779

IUPAC2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCC1CCCN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C1
InChIInChI=1S/C21H20BrN3O3/c1-14-3-2-10-25(12-14)21-18(11-23)24-20(28-21)19-9-8-17(27-19)13-26-16-6-4-15(22)5-7-16/h4-9,14H,2-3,10,12-13H2,1H3
InChIKeyBFDQSXGTUVUUFP-UHFFFAOYSA-N
MW442.31 g/mol
LogP5.38
Rot. Bonds5

About 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile

2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 50752779) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
PubChem CID50752779
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCC1CCCN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C1
InChIInChI=1S/C21H20BrN3O3/c1-14-3-2-10-25(12-14)21-18(11-23)24-20(28-21)19-9-8-17(27-19)13-26-16-6-4-15(22)5-7-16/h4-9,14H,2-3,10,12-13H2,1H3
InChIKeyBFDQSXGTUVUUFP-UHFFFAOYSA-N
XLogP5.38
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.31
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile with MolForge

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Related Compounds

5-[4-(Diphenylmethyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 663839
2-(Furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 663891
2-(2-Furanyl)-5-[4-(phenylmethyl)-1-piperazinyl]-4-oxazolecarbonitrile
CID 664562
2-(Furan-2-yl)-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 664671
5-(3,5-Dimethylpiperidin-1-yl)-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 2963490
5-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 6462072
2-(5-(Phenoxymethyl)furan-2-yl)-5-(piperidin-1-yl)oxazole-4-carbonitrile
CID 16014876
5-(4-Ethylpiperazin-1-yl)-2-(5-((p-tolyloxy)methyl)furan-2-yl)oxazole-4-carbonitrile
CID 16014917
2-{5-[(4-Chlorophenoxy)methyl]furan-2-yl}-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 16014943
2-(5-((4-Methoxyphenoxy)methyl)furan-2-yl)-5-(piperidin-1-yl)oxazole-4-carbonitrile
CID 16014962
2-(5-((4-Methoxyphenoxy)methyl)furan-2-yl)-5-(4-methylpiperidin-1-yl)oxazole-4-carbonitrile
CID 16014963
5-(Benzylamino)-2-(5-((4-methoxyphenoxy)methyl)furan-2-yl)oxazole-4-carbonitrile
CID 16014964

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile (CID 50752779) is 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile is CC1CCCN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C1.
What is the InChIKey of 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is BFDQSXGTUVUUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-14-3-2-10-25(12-14)21-18(11-23)24-20(28-21)19-9-8-17(27-19)13-26-16-6-4-15(22)5-7-16/h4-9,14H,2-3,10,12-13H2,1H3.
What are the key properties of 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile?
2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 442.31 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 50752779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).