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

C23H28FN3OS — CID 14576004

IUPACN-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine
SMILESCN(c1nc2ccccc2s1)C1CCCN(CCCCOc2ccc(F)cc2)C1
InChIInChI=1S/C23H28FN3OS/c1-26(23-25-21-8-2-3-9-22(21)29-23)19-7-6-15-27(17-19)14-4-5-16-28-20-12-10-18(24)11-13-20/h2-3,8-13,19H,4-7,14-17H2,1H3
InChIKeyWGHLFMWFYBRIJV-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.20
Rot. Bonds8

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

N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine (PubChem CID 14576004) has the molecular formula C23H28FN3OS and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine
PubChem CID14576004
Molecular FormulaC23H28FN3OS
Molecular Weight413.56 g/mol
Exact Mass413.19
IUPAC NameN-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine
SMILESCN(c1nc2ccccc2s1)C1CCCN(CCCCOc2ccc(F)cc2)C1
InChIInChI=1S/C23H28FN3OS/c1-26(23-25-21-8-2-3-9-22(21)29-23)19-7-6-15-27(17-19)14-4-5-16-28-20-12-10-18(24)11-13-20/h2-3,8-13,19H,4-7,14-17H2,1H3
InChIKeyWGHLFMWFYBRIJV-UHFFFAOYSA-N
XLogP5.20
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
CID 14575495
ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
CID 15725143
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
N-methyl-N-[(3R)-piperidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71640920
3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 95812788
1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 14575854
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 6487734
2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2437148
2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2437150
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845565
4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine
CID 79116231

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine (CID 14576004) is N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine is CN(c1nc2ccccc2s1)C1CCCN(CCCCOc2ccc(F)cc2)C1.
What is the InChIKey of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine?
The InChIKey is WGHLFMWFYBRIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3OS/c1-26(23-25-21-8-2-3-9-22(21)29-23)19-7-6-15-27(17-19)14-4-5-16-28-20-12-10-18(24)11-13-20/h2-3,8-13,19H,4-7,14-17H2,1H3.
What are the key properties of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine?
N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine has a molecular weight of 413.56 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 14576004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).