(2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol

C26H30N6O6 — CID 34175570

IUPAC(2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol
SMILESO[C@H](COc1ccc(-c2nnco2)cc1)CN1CCN(C[C@H](O)COc2ccc(-c3nnco3)cc2)CC1
InChIInChI=1S/C26H30N6O6/c33-21(15-35-23-5-1-19(2-6-23)25-29-27-17-37-25)13-31-9-11-32(12-10-31)14-22(34)16-36-24-7-3-20(4-8-24)26-30-28-18-38-26/h1-8,17-18,21-22,33-34H,9-16H2/t21-,22-/m0/s1
InChIKeyHRTYXXGEDHQWNU-VXKWHMMOSA-N
MW522.56 g/mol
LogP1.58
Rot. Bonds12

About (2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol

(2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol (PubChem CID 34175570) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol
PubChem CID34175570
Molecular FormulaC26H30N6O6
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC Name(2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol
SMILESO[C@H](COc1ccc(-c2nnco2)cc1)CN1CCN(C[C@H](O)COc2ccc(-c3nnco3)cc2)CC1
InChIInChI=1S/C26H30N6O6/c33-21(15-35-23-5-1-19(2-6-23)25-29-27-17-37-25)13-31-9-11-32(12-10-31)14-22(34)16-36-24-7-3-20(4-8-24)26-30-28-18-38-26/h1-8,17-18,21-22,33-34H,9-16H2/t21-,22-/m0/s1
InChIKeyHRTYXXGEDHQWNU-VXKWHMMOSA-N
XLogP1.58
TPSA143.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-fluorophenoxy)-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol
CID 97243398
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol
CID 5298503
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol
CID 12961762
1-(4-ethylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 3578916
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
1-[4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 86895568
1-[benzyl(methyl)amino]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol
CID 109414479
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
(2R)-1-(4-methylpiperidin-1-yl)-3-[2-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol
CID 97243462
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol (CID 34175570) is (2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol is O[C@H](COc1ccc(-c2nnco2)cc1)CN1CCN(C[C@H](O)COc2ccc(-c3nnco3)cc2)CC1.
What is the InChIKey of (2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol?
The InChIKey is HRTYXXGEDHQWNU-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H30N6O6/c33-21(15-35-23-5-1-19(2-6-23)25-29-27-17-37-25)13-31-9-11-32(12-10-31)14-22(34)16-36-24-7-3-20(4-8-24)26-30-28-18-38-26/h1-8,17-18,21-22,33-34H,9-16H2/t21-,22-/m0/s1.
What are the key properties of (2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol?
(2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol has a molecular weight of 522.56 g/mol, XLogP of 1.58, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-2-hydroxy-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propyl]piperazin-1-yl]-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 34175570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).