(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol

C28H36F3N3O3S — CID 11238202

IUPAC(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CCCCCCOc4ccc(C(F)(F)F)cc4)CC3)ccc2s1
InChIInChI=1S/C28H36F3N3O3S/c1-21-32-26-18-25(10-11-27(26)38-21)37-20-23(35)19-34-15-13-33(14-16-34)12-4-2-3-5-17-36-24-8-6-22(7-9-24)28(29,30)31/h6-11,18,23,35H,2-5,12-17,19-20H2,1H3/t23-/m1/s1
InChIKeyMYZKRQBPRIYHEA-HSZRJFAPSA-N
MW551.68 g/mol
LogP5.62
Rot. Bonds13

About (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol (PubChem CID 11238202) has the molecular formula C28H36F3N3O3S and a molecular weight of 551.68 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol
PubChem CID11238202
Molecular FormulaC28H36F3N3O3S
Molecular Weight551.68 g/mol
Exact Mass551.24
IUPAC Name(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CCCCCCOc4ccc(C(F)(F)F)cc4)CC3)ccc2s1
InChIInChI=1S/C28H36F3N3O3S/c1-21-32-26-18-25(10-11-27(26)38-21)37-20-23(35)19-34-15-13-33(14-16-34)12-4-2-3-5-17-36-24-8-6-22(7-9-24)28(29,30)31/h6-11,18,23,35H,2-5,12-17,19-20H2,1H3/t23-/m1/s1
InChIKeyMYZKRQBPRIYHEA-HSZRJFAPSA-N
XLogP5.62
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol (CID 11238202) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(CCCCCCOc4ccc(C(F)(F)F)cc4)CC3)ccc2s1.
What is the InChIKey of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol?
The InChIKey is MYZKRQBPRIYHEA-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H36F3N3O3S/c1-21-32-26-18-25(10-11-27(26)38-21)37-20-23(35)19-34-15-13-33(14-16-34)12-4-2-3-5-17-36-24-8-6-22(7-9-24)28(29,30)31/h6-11,18,23,35H,2-5,12-17,19-20H2,1H3/t23-/m1/s1.
What are the key properties of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol?
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol has a molecular weight of 551.68 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 11238202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).