[2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C27H41N5O5 — CID 42856039

IUPAC[2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3coc(CN4CCN(CC(O)COCC(C)C)CC4)n3)CC2)c1
InChIInChI=1S/C27H41N5O5/c1-21(2)18-36-19-23(33)16-29-7-9-30(10-8-29)17-26-28-25(20-37-26)27(34)32-13-11-31(12-14-32)22-5-4-6-24(15-22)35-3/h4-6,15,20-21,23,33H,7-14,16-19H2,1-3H3
InChIKeyZVHJZSHDDAJWSE-UHFFFAOYSA-N
MW515.66 g/mol
LogP1.80
Rot. Bonds11

About [2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

[2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 42856039) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is [2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID42856039
Molecular FormulaC27H41N5O5
Molecular Weight515.66 g/mol
Exact Mass515.31
IUPAC Name[2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3coc(CN4CCN(CC(O)COCC(C)C)CC4)n3)CC2)c1
InChIInChI=1S/C27H41N5O5/c1-21(2)18-36-19-23(33)16-29-7-9-30(10-8-29)17-26-28-25(20-37-26)27(34)32-13-11-31(12-14-32)22-5-4-6-24(15-22)35-3/h4-6,15,20-21,23,33H,7-14,16-19H2,1-3H3
InChIKeyZVHJZSHDDAJWSE-UHFFFAOYSA-N
XLogP1.80
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[2-[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 42856040
[2-[[4-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 92986697
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986639
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 46051435
[2-[[4-[(2R)-2-hydroxyhexyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92986674
[4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 46051474
2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-N,N-dipropyl-1,3-oxazole-4-carboxamide
CID 46051415
N-(4-chlorophenyl)-2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051363
[2-[[4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42855959
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[[4-[(2S)-2-hydroxy-3-methylbutyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986635
N-cyclohexyl-2-[[4-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986258
[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-[(2S)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986721

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 42856039) is [2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)c3coc(CN4CCN(CC(O)COCC(C)C)CC4)n3)CC2)c1.
What is the InChIKey of [2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is ZVHJZSHDDAJWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-21(2)18-36-19-23(33)16-29-7-9-30(10-8-29)17-26-28-25(20-37-26)27(34)32-13-11-31(12-14-32)22-5-4-6-24(15-22)35-3/h4-6,15,20-21,23,33H,7-14,16-19H2,1-3H3.
What are the key properties of [2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
[2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 515.66 g/mol, XLogP of 1.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42856039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).