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

C23H30FN3O2S — CID 142656804

IUPAC2-[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-ol
SMILESCN(C1CCN(CCCCOc2ccc(F)cc2)CC1)C1(O)Nc2ccccc2S1
InChIInChI=1S/C23H30FN3O2S/c1-26(23(28)25-21-6-2-3-7-22(21)30-23)19-12-15-27(16-13-19)14-4-5-17-29-20-10-8-18(24)9-11-20/h2-3,6-11,19,25,28H,4-5,12-17H2,1H3
InChIKeyAEPPXUOIUSZMRN-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.20
Rot. Bonds8

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 142656804) 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 CID142656804
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
SMILESCN(C1CCN(CCCCOc2ccc(F)cc2)CC1)C1(O)Nc2ccccc2S1
InChIInChI=1S/C23H30FN3O2S/c1-26(23(28)25-21-6-2-3-7-22(21)30-23)19-12-15-27(16-13-19)14-4-5-17-29-20-10-8-18(24)9-11-20/h2-3,6-11,19,25,28H,4-5,12-17H2,1H3
InChIKeyAEPPXUOIUSZMRN-UHFFFAOYSA-N
XLogP4.20
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[4-(4-Fluorophenoxy)cyclohexyl]-3-(2-methylsulfanylphenyl)urea
CID 59168713
N-(4-Ethoxyphenyl)-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-YL)propanamide
CID 40503261
N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
CID 14575957
N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
CID 14575963
1-(4-Fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]piperidin-1-yl]propan-2-ol
CID 14575970
3-[[1-[2-(4-fluorophenoxy)ethyl]-3-methylpiperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 57104684
3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
CID 57182826
4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one
CID 67729286
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 140969286
N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 3718768

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 142656804) 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 CN(C1CCN(CCCCOc2ccc(F)cc2)CC1)C1(O)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 AEPPXUOIUSZMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2S/c1-26(23(28)25-21-6-2-3-7-22(21)30-23)19-12-15-27(16-13-19)14-4-5-17-29-20-10-8-18(24)9-11-20/h2-3,6-11,19,25,28H,4-5,12-17H2,1H3.
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 4.20, 8 rotatable bonds, 2 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 142656804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).