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

C28H40N6O3 — CID 162874779

IUPAC1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C[C@H]2CCNC[C@@H]2Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC1
InChIInChI=1S/C28H40N6O3/c1-22(35)32-13-15-34(16-14-32)28(36)18-23-7-8-29-20-24(23)17-25-19-27(37-30-25)21-31-9-11-33(12-10-31)26-5-3-2-4-6-26/h2-6,19,23-24,29H,7-18,20-21H2,1H3/t23-,24+/m1/s1
InChIKeyVDFSWSMMBZHWRO-RPWUZVMVSA-N
MW508.67 g/mol
LogP1.85
Rot. Bonds7

About 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

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 (PubChem CID 162874779) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
PubChem CID162874779
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C[C@H]2CCNC[C@@H]2Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC1
InChIInChI=1S/C28H40N6O3/c1-22(35)32-13-15-34(16-14-32)28(36)18-23-7-8-29-20-24(23)17-25-19-27(37-30-25)21-31-9-11-33(12-10-31)26-5-3-2-4-6-26/h2-6,19,23-24,29H,7-18,20-21H2,1H3/t23-,24+/m1/s1
InChIKeyVDFSWSMMBZHWRO-RPWUZVMVSA-N
XLogP1.85
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
N-cyclohexyl-2-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 163168593
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-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 163096776
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
2-[(3S,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 162795869
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74506223
1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74506307

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(C(=O)C[C@H]2CCNC[C@@H]2Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC1.
What is the InChIKey of 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?
The InChIKey is VDFSWSMMBZHWRO-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-22(35)32-13-15-34(16-14-32)28(36)18-23-7-8-29-20-24(23)17-25-19-27(37-30-25)21-31-9-11-33(12-10-31)26-5-3-2-4-6-26/h2-6,19,23-24,29H,7-18,20-21H2,1H3/t23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 508.67 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162874779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).