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

C29H34FN3O2S — CID 57181926

IUPAC3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2ccccc2N1CC1CCN(CCCOc2ccc(F)cc2OCc2ccccc2)CC1
InChIInChI=1S/C29H34FN3O2S/c30-24-11-12-26(27(19-24)35-21-23-7-2-1-3-8-23)34-18-6-15-32-16-13-22(14-17-32)20-33-25-9-4-5-10-28(25)36-29(33)31/h1-5,7-12,19,22,29H,6,13-18,20-21,31H2
InChIKeyHOVZVBYSYKKAMV-UHFFFAOYSA-N
MW507.68 g/mol
LogP5.74
Rot. Bonds10

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

3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine (PubChem CID 57181926) has the molecular formula C29H34FN3O2S and a molecular weight of 507.68 g/mol. Its IUPAC name is 3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
PubChem CID57181926
Molecular FormulaC29H34FN3O2S
Molecular Weight507.68 g/mol
Exact Mass507.24
IUPAC Name3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2ccccc2N1CC1CCN(CCCOc2ccc(F)cc2OCc2ccccc2)CC1
InChIInChI=1S/C29H34FN3O2S/c30-24-11-12-26(27(19-24)35-21-23-7-2-1-3-8-23)34-18-6-15-32-16-13-22(14-17-32)20-33-25-9-4-5-10-28(25)36-29(33)31/h1-5,7-12,19,22,29H,6,13-18,20-21,31H2
InChIKeyHOVZVBYSYKKAMV-UHFFFAOYSA-N
XLogP5.74
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine (CID 57181926) is 3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine is NC1Sc2ccccc2N1CC1CCN(CCCOc2ccc(F)cc2OCc2ccccc2)CC1.
What is the InChIKey of 3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The InChIKey is HOVZVBYSYKKAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2S/c30-24-11-12-26(27(19-24)35-21-23-7-2-1-3-8-23)34-18-6-15-32-16-13-22(14-17-32)20-33-25-9-4-5-10-28(25)36-29(33)31/h1-5,7-12,19,22,29H,6,13-18,20-21,31H2.
What are the key properties of 3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine has a molecular weight of 507.68 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(4-fluoro-2-phenylmethoxyphenoxy)propyl]piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57181926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).