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

C23H25F3N2O2S — CID 91279271

IUPAC4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCC(CCCCc4ccc(OC(F)(F)F)cc4)CC3)cccc2s1
InChIInChI=1S/C23H25F3N2O2S/c24-23(25,26)30-18-10-8-16(9-11-18)4-1-2-5-17-12-14-28(15-13-17)19-6-3-7-20-21(19)27-22(29)31-20/h3,6-11,17H,1-2,4-5,12-15H2,(H,27,29)
InChIKeyGECMTDLKGCJTCH-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.12
Rot. Bonds7

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

4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 91279271) has the molecular formula C23H25F3N2O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
PubChem CID91279271
Molecular FormulaC23H25F3N2O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCC(CCCCc4ccc(OC(F)(F)F)cc4)CC3)cccc2s1
InChIInChI=1S/C23H25F3N2O2S/c24-23(25,26)30-18-10-8-16(9-11-18)4-1-2-5-17-12-14-28(15-13-17)19-6-3-7-20-21(19)27-22(29)31-20/h3,6-11,17H,1-2,4-5,12-15H2,(H,27,29)
InChIKeyGECMTDLKGCJTCH-UHFFFAOYSA-N
XLogP6.12
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one (CID 91279271) is 4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(N3CCC(CCCCc4ccc(OC(F)(F)F)cc4)CC3)cccc2s1.
What is the InChIKey of 4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is GECMTDLKGCJTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2S/c24-23(25,26)30-18-10-8-16(9-11-18)4-1-2-5-17-12-14-28(15-13-17)19-6-3-7-20-21(19)27-22(29)31-20/h3,6-11,17H,1-2,4-5,12-15H2,(H,27,29).
What are the key properties of 4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 450.53 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 91279271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).