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

C26H32F3N3O3S — CID 11306985

IUPAC(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CCCCOc4ccc(C(F)(F)F)cc4)CC3)ccc2s1
InChIInChI=1S/C26H32F3N3O3S/c1-19-30-24-16-23(8-9-25(24)36-19)35-18-21(33)17-32-13-11-31(12-14-32)10-2-3-15-34-22-6-4-20(5-7-22)26(27,28)29/h4-9,16,21,33H,2-3,10-15,17-18H2,1H3/t21-/m1/s1
InChIKeyATLPWOXYMCXYFK-OAQYLSRUSA-N
MW523.62 g/mol
LogP4.84
Rot. Bonds11

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol (PubChem CID 11306985) has the molecular formula C26H32F3N3O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol
PubChem CID11306985
Molecular FormulaC26H32F3N3O3S
Molecular Weight523.62 g/mol
Exact Mass523.21
IUPAC Name(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CCCCOc4ccc(C(F)(F)F)cc4)CC3)ccc2s1
InChIInChI=1S/C26H32F3N3O3S/c1-19-30-24-16-23(8-9-25(24)36-19)35-18-21(33)17-32-13-11-31(12-14-32)10-2-3-15-34-22-6-4-20(5-7-22)26(27,28)29/h4-9,16,21,33H,2-3,10-15,17-18H2,1H3/t21-/m1/s1
InChIKeyATLPWOXYMCXYFK-OAQYLSRUSA-N
XLogP4.84
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 54.84
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-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol (CID 11306985) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(CCCCOc4ccc(C(F)(F)F)cc4)CC3)ccc2s1.
What is the InChIKey of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol?
The InChIKey is ATLPWOXYMCXYFK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32F3N3O3S/c1-19-30-24-16-23(8-9-25(24)36-19)35-18-21(33)17-32-13-11-31(12-14-32)10-2-3-15-34-22-6-4-20(5-7-22)26(27,28)29/h4-9,16,21,33H,2-3,10-15,17-18H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol?
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol has a molecular weight of 523.62 g/mol, XLogP of 4.84, 11 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-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 11306985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).