1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone

C29H36N4O2S — CID 163096776

IUPAC1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESO=C(C[C@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H36N4O2S/c34-29(33-15-13-32(14-16-33)21-23-7-3-1-4-8-23)18-24-11-12-30-20-25(24)17-26-19-27(35-31-26)22-36-28-9-5-2-6-10-28/h1-10,19,24-25,30H,11-18,20-22H2/t24-,25+/m1/s1
InChIKeyWIUKHJOVXMKOBR-RPBOFIJWSA-N
MW504.70 g/mol
LogP4.47
Rot. Bonds9

About 1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone (PubChem CID 163096776) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
PubChem CID163096776
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESO=C(C[C@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H36N4O2S/c34-29(33-15-13-32(14-16-33)21-23-7-3-1-4-8-23)18-24-11-12-30-20-25(24)17-26-19-27(35-31-26)22-36-28-9-5-2-6-10-28/h1-10,19,24-25,30H,11-18,20-22H2/t24-,25+/m1/s1
InChIKeyWIUKHJOVXMKOBR-RPBOFIJWSA-N
XLogP4.47
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743108
2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 26743116
1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone
CID 162796702
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
1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74506307
N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 26743088
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-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 25314198
2-[3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 74506182
N-(3-hydroxyphenyl)-2-[3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 74506178
2-[3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 74734812
2-[(3S,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 162795869

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone (CID 163096776) is 1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone is O=C(C[C@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
The InChIKey is WIUKHJOVXMKOBR-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H36N4O2S/c34-29(33-15-13-32(14-16-33)21-23-7-3-1-4-8-23)18-24-11-12-30-20-25(24)17-26-19-27(35-31-26)22-36-28-9-5-2-6-10-28/h1-10,19,24-25,30H,11-18,20-22H2/t24-,25+/m1/s1.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone has a molecular weight of 504.70 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 163096776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).