(2R)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

C24H26ClN5O3S — CID 10481085

About (2R)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

(2R)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (PubChem CID 10481085) has the molecular formula C24H26ClN5O3S and a molecular weight of 500.02 g/mol. Its IUPAC name is (2R)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
• PubChem CID: 10481085
• Molecular Formula: C24H26ClN5O3S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.14
• IUPAC Name: (2R)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nnc(-c5ccc(Cl)cc5)o4)CC3)ccc2s1
• InChI: InChI=1S/C24H26ClN5O3S/c1-16-26-21-12-20(6-7-22(21)34-16)32-15-19(31)13-29-8-10-30(11-9-29)14-23-27-28-24(33-23)17-2-4-18(25)5-3-17/h2-7,12,19,31H,8-11,13-15H2,1H3/t19-/m1/s1
• InChIKey: YAFKHHYOOIBEMK-LJQANCHMSA-N
• XLogP: 3.87
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (CID 10481085) is (2R)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

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

The canonical SMILES for (2R)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nnc(-c5ccc(Cl)cc5)o4)CC3)ccc2s1.

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

The InChIKey is YAFKHHYOOIBEMK-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26ClN5O3S/c1-16-26-21-12-20(6-7-22(21)34-16)32-15-19(31)13-29-8-10-30(11-9-29)14-23-27-28-24(33-23)17-2-4-18(25)5-3-17/h2-7,12,19,31H,8-11,13-15H2,1H3/t19-/m1/s1.

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

(2R)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol has a molecular weight of 500.02 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 10481085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).