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

C18H20BrN3O2 — CID 1177306

IUPAC2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESC[C@@H]1C[C@@H](C)CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C1
InChIInChI=1S/C18H20BrN3O2/c1-12-7-13(2)10-22(9-12)18-16(8-20)21-17(24-18)11-23-15-5-3-14(19)4-6-15/h3-6,12-13H,7,9-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyLFIHLRMKDMQVNZ-CHWSQXEVSA-N
MW390.28 g/mol
LogP4.37
Rot. Bonds4

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

2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 1177306) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID1177306
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESC[C@@H]1C[C@@H](C)CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C1
InChIInChI=1S/C18H20BrN3O2/c1-12-7-13(2)10-22(9-12)18-16(8-20)21-17(24-18)11-23-15-5-3-14(19)4-6-15/h3-6,12-13H,7,9-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyLFIHLRMKDMQVNZ-CHWSQXEVSA-N
XLogP4.37
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 713880
2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
CID 1177321
5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 714112
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 713910
2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 50752779
5-(4-benzylpiperidin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1177296
1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid
CID 22300072
1-[4-cyano-2-[(4-fluorophenoxy)methyl]-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 1080230
5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 18822814
2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 935733
5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 50752787
5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 42587520

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile (CID 1177306) is 2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile is C[C@@H]1C[C@@H](C)CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C1.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is LFIHLRMKDMQVNZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-12-7-13(2)10-22(9-12)18-16(8-20)21-17(24-18)11-23-15-5-3-14(19)4-6-15/h3-6,12-13H,7,9-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 390.28 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 1177306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).