4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one

C22H23F3N2O2S — CID 91415096

IUPAC4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCC(CCCc4ccc(OC(F)(F)F)cc4)CC3)cccc2s1
InChIInChI=1S/C22H23F3N2O2S/c23-22(24,25)29-17-9-7-15(8-10-17)3-1-4-16-11-13-27(14-12-16)18-5-2-6-19-20(18)26-21(28)30-19/h2,5-10,16H,1,3-4,11-14H2,(H,26,28)
InChIKeyMIQAXCSSHGYOCZ-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.73
Rot. Bonds6

About 4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one

4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 91415096) has the molecular formula C22H23F3N2O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
PubChem CID91415096
Molecular FormulaC22H23F3N2O2S
Molecular Weight436.50 g/mol
Exact Mass436.14
IUPAC Name4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCC(CCCc4ccc(OC(F)(F)F)cc4)CC3)cccc2s1
InChIInChI=1S/C22H23F3N2O2S/c23-22(24,25)29-17-9-7-15(8-10-17)3-1-4-16-11-13-27(14-12-16)18-5-2-6-19-20(18)26-21(28)30-19/h2,5-10,16H,1,3-4,11-14H2,(H,26,28)
InChIKeyMIQAXCSSHGYOCZ-UHFFFAOYSA-N
XLogP5.73
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one (CID 91415096) is 4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(N3CCC(CCCc4ccc(OC(F)(F)F)cc4)CC3)cccc2s1.
What is the InChIKey of 4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is MIQAXCSSHGYOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2S/c23-22(24,25)29-17-9-7-15(8-10-17)3-1-4-16-11-13-27(14-12-16)18-5-2-6-19-20(18)26-21(28)30-19/h2,5-10,16H,1,3-4,11-14H2,(H,26,28).
What are the key properties of 4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 436.50 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 91415096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).