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

C26H27ClF3N5O3S — CID 21027581

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

(2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (PubChem CID 21027581) has the molecular formula C26H27ClF3N5O3S and a molecular weight of 582.05 g/mol. Its IUPAC name is (2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
• PubChem CID: 21027581
• Molecular Formula: C26H27ClF3N5O3S
• Molecular Weight: 582.05 g/mol
• Exact Mass: 581.15
• IUPAC Name: (2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(CCc4cc(-c5ncc(C(F)(F)F)cc5Cl)no4)CC3)ccc2s1
• InChI: InChI=1S/C26H27ClF3N5O3S/c1-16-32-22-11-19(2-3-24(22)39-16)37-15-18(36)14-35-8-6-34(7-9-35)5-4-20-12-23(33-38-20)25-21(27)10-17(13-31-25)26(28,29)30/h2-3,10-13,18,36H,4-9,14-15H2,1H3/t18-/m1/s1
• InChIKey: CJRMTTNNCWRAQS-GOSISDBHSA-N
• XLogP: 4.93
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.05
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?

The IUPAC name of (2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (CID 21027581) is (2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

What is the SMILES notation for (2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?

The canonical SMILES for (2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(CCc4cc(-c5ncc(C(F)(F)F)cc5Cl)no4)CC3)ccc2s1.

What is the InChIKey of (2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?

The InChIKey is CJRMTTNNCWRAQS-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3S/c1-16-32-22-11-19(2-3-24(22)39-16)37-15-18(36)14-35-8-6-34(7-9-35)5-4-20-12-23(33-38-20)25-21(27)10-17(13-31-25)26(28,29)30/h2-3,10-13,18,36H,4-9,14-15H2,1H3/t18-/m1/s1.

What are the key properties of (2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?

(2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol has a molecular weight of 582.05 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]ethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 21027581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).