1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

C28H30FN3O2S — CID 14575854

About 1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 14575854) has the molecular formula C28H30FN3O2S and a molecular weight of 491.63 g/mol. Its IUPAC name is 1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
• PubChem CID: 14575854
• Molecular Formula: C28H30FN3O2S
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.20
• IUPAC Name: 1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
• SMILES: OC(COc1ccc(F)cc1)CN1CCC(N(Cc2ccccc2)c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C28H30FN3O2S/c29-22-10-12-25(13-11-22)34-20-24(33)19-31-16-14-23(15-17-31)32(18-21-6-2-1-3-7-21)28-30-26-8-4-5-9-27(26)35-28/h1-13,23-24,33H,14-20H2
• InChIKey: PVCIOFZRRUYJRL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 48.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?

The IUPAC name of 1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol (CID 14575854) is 1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol.

What is the SMILES notation for 1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?

The canonical SMILES for 1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol is OC(COc1ccc(F)cc1)CN1CCC(N(Cc2ccccc2)c2nc3ccccc3s2)CC1.

What is the InChIKey of 1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?

The InChIKey is PVCIOFZRRUYJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2S/c29-22-10-12-25(13-11-22)34-20-24(33)19-31-16-14-23(15-17-31)32(18-21-6-2-1-3-7-21)28-30-26-8-4-5-9-27(26)35-28/h1-13,23-24,33H,14-20H2.

What are the key properties of 1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?

1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 491.63 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 14575854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).