(2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol

C26H29F3N4O3S — CID 21023586

IUPAC(2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
SMILESC[C@H]1CN(C[C@H]2CC(c3ccccc3C(F)(F)F)=NO2)CCN1C[C@@H](O)COc1ccc2scnc2c1
InChIInChI=1S/C26H29F3N4O3S/c1-17-12-32(14-20-11-23(31-36-20)21-4-2-3-5-22(21)26(27,28)29)8-9-33(17)13-18(34)15-35-19-6-7-25-24(10-19)30-16-37-25/h2-7,10,16-18,20,34H,8-9,11-15H2,1H3/t17-,18+,20+/m0/s1
InChIKeySWFFSAKXHYEQBH-NLWGTHIKSA-N
MW534.60 g/mol
LogP4.25
Rot. Bonds8

About (2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol

(2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol (PubChem CID 21023586) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is (2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
PubChem CID21023586
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Name(2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
SMILESC[C@H]1CN(C[C@H]2CC(c3ccccc3C(F)(F)F)=NO2)CCN1C[C@@H](O)COc1ccc2scnc2c1
InChIInChI=1S/C26H29F3N4O3S/c1-17-12-32(14-20-11-23(31-36-20)21-4-2-3-5-22(21)26(27,28)29)8-9-33(17)13-18(34)15-35-19-6-7-25-24(10-19)30-16-37-25/h2-7,10,16-18,20,34H,8-9,11-15H2,1H3/t17-,18+,20+/m0/s1
InChIKeySWFFSAKXHYEQBH-NLWGTHIKSA-N
XLogP4.25
TPSA70.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]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-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol (CID 21023586) is (2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol is C[C@H]1CN(C[C@H]2CC(c3ccccc3C(F)(F)F)=NO2)CCN1C[C@@H](O)COc1ccc2scnc2c1.
What is the InChIKey of (2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is SWFFSAKXHYEQBH-NLWGTHIKSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-17-12-32(14-20-11-23(31-36-20)21-4-2-3-5-22(21)26(27,28)29)8-9-33(17)13-18(34)15-35-19-6-7-25-24(10-19)30-16-37-25/h2-7,10,16-18,20,34H,8-9,11-15H2,1H3/t17-,18+,20+/m0/s1.
What are the key properties of (2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol?
(2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 534.60 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzothiazol-5-yloxy)-3-[(2S)-2-methyl-4-[[(5R)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 21023586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).