2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile

C21H21N3O2 — CID 99946574

IUPAC2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile
SMILESCc1cc([C@@H]2CCCCN2Cc2ccc(-c3ccccc3C#N)o2)no1
InChIInChI=1S/C21H21N3O2/c1-15-12-19(23-26-15)20-8-4-5-11-24(20)14-17-9-10-21(25-17)18-7-3-2-6-16(18)13-22/h2-3,6-7,9-10,12,20H,4-5,8,11,14H2,1H3/t20-/m0/s1
InChIKeyFXCTXJIOBNLEIK-FQEVSTJZSA-N
MW347.42 g/mol
LogP4.84
Rot. Bonds4

About 2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile

2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile (PubChem CID 99946574) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile
PubChem CID99946574
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile
SMILESCc1cc([C@@H]2CCCCN2Cc2ccc(-c3ccccc3C#N)o2)no1
InChIInChI=1S/C21H21N3O2/c1-15-12-19(23-26-15)20-8-4-5-11-24(20)14-17-9-10-21(25-17)18-7-3-2-6-16(18)13-22/h2-3,6-7,9-10,12,20H,4-5,8,11,14H2,1H3/t20-/m0/s1
InChIKeyFXCTXJIOBNLEIK-FQEVSTJZSA-N
XLogP4.84
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]furan-2-yl]benzonitrile
CID 95729395
2-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenol
CID 92732581
3-[1-[[5-(2-chlorophenyl)furan-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
CID 74245671
5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole
CID 110225930
3-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyridin-2-amine
CID 99932525
3-[(2S)-1-[3-(furan-2-yl)propyl]piperidin-2-yl]-5-methyl-1,2-oxazole
CID 125175909
4-[[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole
CID 74249790
5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 42948127
3-[1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-2-yl]-5-methyl-1,2-oxazole
CID 91833913
2-[5-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzonitrile
CID 99953712
1,5-dimethyl-4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]-2-phenylpyrazol-3-one
CID 74243894
5-methyl-3-[(2R)-1-(1,3-thiazol-4-ylmethyl)piperidin-2-yl]-1,2-oxazole
CID 99943755

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile?
The IUPAC name of 2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile (CID 99946574) is 2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile is Cc1cc([C@@H]2CCCCN2Cc2ccc(-c3ccccc3C#N)o2)no1.
What is the InChIKey of 2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile?
The InChIKey is FXCTXJIOBNLEIK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-12-19(23-26-15)20-8-4-5-11-24(20)14-17-9-10-21(25-17)18-7-3-2-6-16(18)13-22/h2-3,6-7,9-10,12,20H,4-5,8,11,14H2,1H3/t20-/m0/s1.
What are the key properties of 2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile?
2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile has a molecular weight of 347.42 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 99946574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).