3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine

C22H28FN3OS — CID 70353248

IUPAC3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2ccccc2N1CC1CCN(CCCOc2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN3OS/c23-18-6-8-19(9-7-18)27-15-3-12-25-13-10-17(11-14-25)16-26-20-4-1-2-5-21(20)28-22(26)24/h1-2,4-9,17,22H,3,10-16,24H2
InChIKeyULVWQUQFGGRJLX-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.16
Rot. Bonds7

About 3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine

3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine (PubChem CID 70353248) has the molecular formula C22H28FN3OS and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
PubChem CID70353248
Molecular FormulaC22H28FN3OS
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC Name3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2ccccc2N1CC1CCN(CCCOc2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN3OS/c23-18-6-8-19(9-7-18)27-15-3-12-25-13-10-17(11-14-25)16-26-20-4-1-2-5-21(20)28-22(26)24/h1-2,4-9,17,22H,3,10-16,24H2
InChIKeyULVWQUQFGGRJLX-UHFFFAOYSA-N
XLogP4.16
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine 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-[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-Fluorophenyl)-3-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]imidazolidin-2-one
CID 22390775
1-(4-Fluorophenyl)-3-[2-[4-[2-(4-methylsulfanylphenoxy)ethyl]piperidin-1-yl]ethyl]imidazolidin-2-one
CID 22390793
3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-1,3-benzothiazol-2-amine
CID 57047890
3-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine
CID 57082306
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-[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]ethyl]-5,7-dimethoxy-2H-1,3-benzothiazol-2-amine
CID 57188412
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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine (CID 70353248) is 3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine is NC1Sc2ccccc2N1CC1CCN(CCCOc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The InChIKey is ULVWQUQFGGRJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3OS/c23-18-6-8-19(9-7-18)27-15-3-12-25-13-10-17(11-14-25)16-26-20-4-1-2-5-21(20)28-22(26)24/h1-2,4-9,17,22H,3,10-16,24H2.
What are the key properties of 3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine has a molecular weight of 401.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 70353248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).