2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol

C23H28FN3O2S — CID 10410385

IUPAC2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol
SMILESCN(c1nc2cc(O)ccc2s1)C1CCN(CCCCOc2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O2S/c1-26(23-25-21-16-19(28)6-9-22(21)30-23)18-10-13-27(14-11-18)12-2-3-15-29-20-7-4-17(24)5-8-20/h4-9,16,18,28H,2-3,10-15H2,1H3
InChIKeyNHKRDFXXBHLTFO-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.90
Rot. Bonds8

About 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol

2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol (PubChem CID 10410385) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Name2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol
PubChem CID10410385
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC Name2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol
SMILESCN(c1nc2cc(O)ccc2s1)C1CCN(CCCCOc2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O2S/c1-26(23-25-21-16-19(28)6-9-22(21)30-23)18-10-13-27(14-11-18)12-2-3-15-29-20-7-4-17(24)5-8-20/h4-9,16,18,28H,2-3,10-15H2,1H3
InChIKeyNHKRDFXXBHLTFO-UHFFFAOYSA-N
XLogP4.90
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol?
The IUPAC name of 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol (CID 10410385) is 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol.
What is the SMILES notation for 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol?
The canonical SMILES for 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol is CN(c1nc2cc(O)ccc2s1)C1CCN(CCCCOc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol?
The InChIKey is NHKRDFXXBHLTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-26(23-25-21-16-19(28)6-9-22(21)30-23)18-10-13-27(14-11-18)12-2-3-15-29-20-7-4-17(24)5-8-20/h4-9,16,18,28H,2-3,10-15H2,1H3.
What are the key properties of 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol?
2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol has a molecular weight of 429.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol is sourced from PubChem (CID 10410385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).