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

C26H27F3N4O3S — CID 10437080

IUPAC(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(Cc4coc(-c5ccc(C(F)(F)F)cc5)n4)CC3)ccc2s1
InChIInChI=1S/C26H27F3N4O3S/c1-17-30-23-12-22(6-7-24(23)37-17)35-16-21(34)14-33-10-8-32(9-11-33)13-20-15-36-25(31-20)18-2-4-19(5-3-18)26(27,28)29/h2-7,12,15,21,34H,8-11,13-14,16H2,1H3/t21-/m1/s1
InChIKeyLKWWXRBXCVROKU-OAQYLSRUSA-N
MW532.59 g/mol
LogP4.84
Rot. Bonds8

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol (PubChem CID 10437080) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol
PubChem CID10437080
Molecular FormulaC26H27F3N4O3S
Molecular Weight532.59 g/mol
Exact Mass532.18
IUPAC Name(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(Cc4coc(-c5ccc(C(F)(F)F)cc5)n4)CC3)ccc2s1
InChIInChI=1S/C26H27F3N4O3S/c1-17-30-23-12-22(6-7-24(23)37-17)35-16-21(34)14-33-10-8-32(9-11-33)13-20-15-36-25(31-20)18-2-4-19(5-3-18)26(27,28)29/h2-7,12,15,21,34H,8-11,13-14,16H2,1H3/t21-/m1/s1
InChIKeyLKWWXRBXCVROKU-OAQYLSRUSA-N
XLogP4.84
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-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-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol (CID 10437080) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4coc(-c5ccc(C(F)(F)F)cc5)n4)CC3)ccc2s1.
What is the InChIKey of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is LKWWXRBXCVROKU-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-17-30-23-12-22(6-7-24(23)37-17)35-16-21(34)14-33-10-8-32(9-11-33)13-20-15-36-25(31-20)18-2-4-19(5-3-18)26(27,28)29/h2-7,12,15,21,34H,8-11,13-14,16H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol?
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 532.59 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 10437080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).