N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride

C22H28Cl2N4O2S — CID 90158245

About N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride

N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride (PubChem CID 90158245) has the molecular formula C22H28Cl2N4O2S and a molecular weight of 483.47 g/mol. Its IUPAC name is N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride.

Molecular Properties

• Compound Name: N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride
• PubChem CID: 90158245
• Molecular Formula: C22H28Cl2N4O2S
• Molecular Weight: 483.47 g/mol
• Exact Mass: 482.13
• IUPAC Name: N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride
• SMILES: CON=C1CCCc2c1cccc2C1CC(c2csc(C3CCNCC3)n2)=NO1.Cl.Cl
• InChI: InChI=1S/C22H26N4O2S.2ClH/c1-27-25-18-7-3-4-15-16(18)5-2-6-17(15)21-12-19(26-28-21)20-13-29-22(24-20)14-8-10-23-11-9-14;;/h2,5-6,13-14,21,23H,3-4,7-12H2,1H3;2*1H
• InChIKey: OBSRHQVHSBKNGJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride?

The IUPAC name of N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride (CID 90158245) is N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride.

What is the SMILES notation for N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride?

The canonical SMILES for N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride is CON=C1CCCc2c1cccc2C1CC(c2csc(C3CCNCC3)n2)=NO1.Cl.Cl.

What is the InChIKey of N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride?

The InChIKey is OBSRHQVHSBKNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S.2ClH/c1-27-25-18-7-3-4-15-16(18)5-2-6-17(15)21-12-19(26-28-21)20-13-29-22(24-20)14-8-10-23-11-9-14;;/h2,5-6,13-14,21,23H,3-4,7-12H2,1H3;2*1H.

What are the key properties of N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride?

N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride has a molecular weight of 483.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methoxy-5-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-naphthalen-1-imine;dihydrochloride is sourced from PubChem (CID 90158245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).