(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol

C26H27N3O5S — CID 58720284

IUPAC(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
SMILESO[C@@H](COc1cccc(-c2noc3ccsc23)c1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H27N3O5S/c30-20(16-31-21-3-1-2-19(13-21)25-26-23(34-27-25)6-11-35-26)15-29-9-7-28(8-10-29)14-18-4-5-22-24(12-18)33-17-32-22/h1-6,11-13,20,30H,7-10,14-17H2/t20-/m1/s1
InChIKeyPXKPMURYVMIFEE-HXUWFJFHSA-N
MW493.59 g/mol
LogP3.84
Rot. Bonds8

About (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol (PubChem CID 58720284) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
PubChem CID58720284
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
SMILESO[C@@H](COc1cccc(-c2noc3ccsc23)c1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H27N3O5S/c30-20(16-31-21-3-1-2-19(13-21)25-26-23(34-27-25)6-11-35-26)15-29-9-7-28(8-10-29)14-18-4-5-22-24(12-18)33-17-32-22/h1-6,11-13,20,30H,7-10,14-17H2/t20-/m1/s1
InChIKeyPXKPMURYVMIFEE-HXUWFJFHSA-N
XLogP3.84
TPSA80.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol (CID 58720284) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol is O[C@@H](COc1cccc(-c2noc3ccsc23)c1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol?
The InChIKey is PXKPMURYVMIFEE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27N3O5S/c30-20(16-31-21-3-1-2-19(13-21)25-26-23(34-27-25)6-11-35-26)15-29-9-7-28(8-10-29)14-18-4-5-22-24(12-18)33-17-32-22/h1-6,11-13,20,30H,7-10,14-17H2/t20-/m1/s1.
What are the key properties of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol?
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol has a molecular weight of 493.59 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol is sourced from PubChem (CID 58720284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).