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

C23H30FN3O2S — CID 140969286

IUPAC2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol
SMILESOC1(NCC2CCN(CCCCOc3ccc(F)cc3)CC2)Nc2ccccc2S1
InChIInChI=1S/C23H30FN3O2S/c24-19-7-9-20(10-8-19)29-16-4-3-13-27-14-11-18(12-15-27)17-25-23(28)26-21-5-1-2-6-22(21)30-23/h1-2,5-10,18,25-26,28H,3-4,11-17H2
InChIKeyYSJNSRORUXHTCD-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.11
Rot. Bonds9

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

2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol (PubChem CID 140969286) has the molecular formula C23H30FN3O2S and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol.

Molecular Properties

Compound Name2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol
PubChem CID140969286
Molecular FormulaC23H30FN3O2S
Molecular Weight431.58 g/mol
Exact Mass431.20
IUPAC Name2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol
SMILESOC1(NCC2CCN(CCCCOc3ccc(F)cc3)CC2)Nc2ccccc2S1
InChIInChI=1S/C23H30FN3O2S/c24-19-7-9-20(10-8-19)29-16-4-3-13-27-14-11-18(12-15-27)17-25-23(28)26-21-5-1-2-6-22(21)30-23/h1-2,5-10,18,25-26,28H,3-4,11-17H2
InChIKeyYSJNSRORUXHTCD-UHFFFAOYSA-N
XLogP4.11
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

1-(4-Fluorophenyl)-3-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]imidazolidin-2-one
CID 22390775
3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 57104684
3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 57181926
3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 57182826
3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine
CID 57304718
3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-6-fluoro-2H-1,3-benzothiazol-2-amine
CID 57312690
N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine
CID 67729313
3-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-2H-1,3-benzothiazol-2-ol
CID 67851531
2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-ol
CID 142656804
3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 70353248
4-(2-fluorophenoxy)-N-[2-(methylthio)phenyl]piperidine-1-carboxamide
CID 131927930
3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 57024582

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol?
The IUPAC name of 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol (CID 140969286) is 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol.
What is the SMILES notation for 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol?
The canonical SMILES for 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol is OC1(NCC2CCN(CCCCOc3ccc(F)cc3)CC2)Nc2ccccc2S1.
What is the InChIKey of 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol?
The InChIKey is YSJNSRORUXHTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2S/c24-19-7-9-20(10-8-19)29-16-4-3-13-27-14-11-18(12-15-27)17-25-23(28)26-21-5-1-2-6-22(21)30-23/h1-2,5-10,18,25-26,28H,3-4,11-17H2.
What are the key properties of 2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol?
2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]methylamino]-3H-1,3-benzothiazol-2-ol has a molecular weight of 431.58 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 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]-3H-1,3-benzothiazol-2-ol is sourced from PubChem (CID 140969286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).