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

C23H30FN3O2S — CID 67851531

IUPAC3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol
SMILESCN(C1CCN(CCCCOc2ccc(F)cc2)CC1)N1c2ccccc2SC1O
InChIInChI=1S/C23H30FN3O2S/c1-25(27-21-6-2-3-7-22(21)30-23(27)28)19-12-15-26(16-13-19)14-4-5-17-29-20-10-8-18(24)9-11-20/h2-3,6-11,19,23,28H,4-5,12-17H2,1H3
InChIKeyVWLCYMCFUABCTL-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.18
Rot. Bonds8

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

3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol (PubChem CID 67851531) has the molecular formula C23H30FN3O2S and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol.

Molecular Properties

Compound Name3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol
PubChem CID67851531
Molecular FormulaC23H30FN3O2S
Molecular Weight431.58 g/mol
Exact Mass431.20
IUPAC Name3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol
SMILESCN(C1CCN(CCCCOc2ccc(F)cc2)CC1)N1c2ccccc2SC1O
InChIInChI=1S/C23H30FN3O2S/c1-25(27-21-6-2-3-7-22(21)30-23(27)28)19-12-15-26(16-13-19)14-4-5-17-29-20-10-8-18(24)9-11-20/h2-3,6-11,19,23,28H,4-5,12-17H2,1H3
InChIKeyVWLCYMCFUABCTL-UHFFFAOYSA-N
XLogP4.18
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.18
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 3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol?
The IUPAC name of 3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol (CID 67851531) is 3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol.
What is the SMILES notation for 3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol?
The canonical SMILES for 3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol is CN(C1CCN(CCCCOc2ccc(F)cc2)CC1)N1c2ccccc2SC1O.
What is the InChIKey of 3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol?
The InChIKey is VWLCYMCFUABCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2S/c1-25(27-21-6-2-3-7-22(21)30-23(27)28)19-12-15-26(16-13-19)14-4-5-17-29-20-10-8-18(24)9-11-20/h2-3,6-11,19,23,28H,4-5,12-17H2,1H3.
What are the key properties of 3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol?
3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol has a molecular weight of 431.58 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol is sourced from PubChem (CID 67851531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).