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

C27H39N5O2 — CID 25314198

IUPAC2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)N1CCCCC1
InChIInChI=1S/C27H39N5O2/c33-27(32-11-5-2-6-12-32)18-22-9-10-28-20-23(22)17-24-19-26(34-29-24)21-30-13-15-31(16-14-30)25-7-3-1-4-8-25/h1,3-4,7-8,19,22-23,28H,2,5-6,9-18,20-21H2/t22-,23-/m0/s1
InChIKeyJOYDATOHRWZTBU-GOTSBHOMSA-N
MW465.64 g/mol
LogP3.17
Rot. Bonds7

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

2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 25314198) has the molecular formula C27H39N5O2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID25314198
Molecular FormulaC27H39N5O2
Molecular Weight465.64 g/mol
Exact Mass465.31
IUPAC Name2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)N1CCCCC1
InChIInChI=1S/C27H39N5O2/c33-27(32-11-5-2-6-12-32)18-22-9-10-28-20-23(22)17-24-19-26(34-29-24)21-30-13-15-31(16-14-30)25-7-3-1-4-8-25/h1,3-4,7-8,19,22-23,28H,2,5-6,9-18,20-21H2/t22-,23-/m0/s1
InChIKeyJOYDATOHRWZTBU-GOTSBHOMSA-N
XLogP3.17
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 162874779
N-cyclohexyl-2-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 163168593
2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 26743116
1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743352
2-[3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 74734812
2-[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 74506189
1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 163096776
2-[(3S,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 162795869
1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone
CID 162796702
2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 74734822
2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 74419204
1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743108

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone (CID 25314198) is 2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone is O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)N1CCCCC1.
What is the InChIKey of 2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is JOYDATOHRWZTBU-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H39N5O2/c33-27(32-11-5-2-6-12-32)18-22-9-10-28-20-23(22)17-24-19-26(34-29-24)21-30-13-15-31(16-14-30)25-7-3-1-4-8-25/h1,3-4,7-8,19,22-23,28H,2,5-6,9-18,20-21H2/t22-,23-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 465.64 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 25314198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).