2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone

C20H33N3O2 — CID 26742995

IUPAC2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCCCCc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCCCC2)no1
InChIInChI=1S/C20H33N3O2/c1-2-3-7-19-14-18(22-25-19)12-17-15-21-9-8-16(17)13-20(24)23-10-5-4-6-11-23/h14,16-17,21H,2-13,15H2,1H3/t16-,17-/m0/s1
InChIKeyWWQPIFQZIAUQGU-IRXDYDNUSA-N
MW347.50 g/mol
LogP3.19
Rot. Bonds7

About 2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone

2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 26742995) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID26742995
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCCCCc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCCCC2)no1
InChIInChI=1S/C20H33N3O2/c1-2-3-7-19-14-18(22-25-19)12-17-15-21-9-8-16(17)13-20(24)23-10-5-4-6-11-23/h14,16-17,21H,2-13,15H2,1H3/t16-,17-/m0/s1
InChIKeyWWQPIFQZIAUQGU-IRXDYDNUSA-N
XLogP3.19
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone (CID 26742995) is 2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone is CCCCc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCCCC2)no1.
What is the InChIKey of 2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is WWQPIFQZIAUQGU-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-2-3-7-19-14-18(22-25-19)12-17-15-21-9-8-16(17)13-20(24)23-10-5-4-6-11-23/h14,16-17,21H,2-13,15H2,1H3/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 347.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 26742995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).