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

C23H28FN3O2S — CID 67729286

IUPAC4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one
SMILESCCCC(Oc1ccc(F)cc1)N1CCC(N(C)c2cccc3sc(=O)[nH]c23)CC1
InChIInChI=1S/C23H28FN3O2S/c1-3-5-21(29-18-10-8-16(24)9-11-18)27-14-12-17(13-15-27)26(2)19-6-4-7-20-22(19)25-23(28)30-20/h4,6-11,17,21H,3,5,12-15H2,1-2H3,(H,25,28)
InChIKeyXFMFIWXFIHUSMG-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.83
Rot. Bonds7

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

4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one (PubChem CID 67729286) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one
PubChem CID67729286
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC Name4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one
SMILESCCCC(Oc1ccc(F)cc1)N1CCC(N(C)c2cccc3sc(=O)[nH]c23)CC1
InChIInChI=1S/C23H28FN3O2S/c1-3-5-21(29-18-10-8-16(24)9-11-18)27-14-12-17(13-15-27)26(2)19-6-4-7-20-22(19)25-23(28)30-20/h4,6-11,17,21H,3,5,12-15H2,1-2H3,(H,25,28)
InChIKeyXFMFIWXFIHUSMG-UHFFFAOYSA-N
XLogP4.83
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-fluorophenoxy)ethyl]-2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetamide
CID 3238803
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 162664679
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
4-[4-(2-fluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 67275166
4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one
CID 67729310
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
4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 87333603
4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 87333649
4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one
CID 90870997

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one (CID 67729286) is 4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one is CCCC(Oc1ccc(F)cc1)N1CCC(N(C)c2cccc3sc(=O)[nH]c23)CC1.
What is the InChIKey of 4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one?
The InChIKey is XFMFIWXFIHUSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-3-5-21(29-18-10-8-16(24)9-11-18)27-14-12-17(13-15-27)26(2)19-6-4-7-20-22(19)25-23(28)30-20/h4,6-11,17,21H,3,5,12-15H2,1-2H3,(H,25,28).
What are the key properties of 4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one?
4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one has a molecular weight of 429.56 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67729286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).