1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

C25H26Cl2N4O3S — CID 22064167

About 1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (PubChem CID 22064167) has the molecular formula C25H26Cl2N4O3S and a molecular weight of 533.48 g/mol. Its IUPAC name is 1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
• PubChem CID: 22064167
• Molecular Formula: C25H26Cl2N4O3S
• Molecular Weight: 533.48 g/mol
• Exact Mass: 532.11
• IUPAC Name: 1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
• SMILES: Cc1nc2cc(OCC(O)CN3CCN(Cc4cc(-c5cccc(Cl)c5Cl)no4)CC3)ccc2s1
• InChI: InChI=1S/C25H26Cl2N4O3S/c1-16-28-23-11-18(5-6-24(23)35-16)33-15-17(32)13-30-7-9-31(10-8-30)14-19-12-22(29-34-19)20-3-2-4-21(26)25(20)27/h2-6,11-12,17,32H,7-10,13-15H2,1H3
• InChIKey: FDBNPKUPOWQFSS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 74.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?

The IUPAC name of 1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (CID 22064167) is 1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

What is the SMILES notation for 1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?

The canonical SMILES for 1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is Cc1nc2cc(OCC(O)CN3CCN(Cc4cc(-c5cccc(Cl)c5Cl)no4)CC3)ccc2s1.

What is the InChIKey of 1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?

The InChIKey is FDBNPKUPOWQFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3S/c1-16-28-23-11-18(5-6-24(23)35-16)33-15-17(32)13-30-7-9-31(10-8-30)14-19-12-22(29-34-19)20-3-2-4-21(26)25(20)27/h2-6,11-12,17,32H,7-10,13-15H2,1H3.

What are the key properties of 1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?

1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol has a molecular weight of 533.48 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 22064167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).