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

C27H33N5O3S — CID 21027551

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol (PubChem CID 21027551) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 21027551
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(C(C)C)cc5)no4)CC3)ccc2s1
• InChI: InChI=1S/C27H33N5O3S/c1-18(2)20-4-6-21(7-5-20)27-29-26(35-30-27)16-32-12-10-31(11-13-32)15-22(33)17-34-23-8-9-25-24(14-23)28-19(3)36-25/h4-9,14,18,22,33H,10-13,15-17H2,1-3H3/t22-/m1/s1
• InChIKey: ILNJIQZGGVHSFH-JOCHJYFZSA-N
• XLogP: 4.34
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol (CID 21027551) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol.

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

The canonical SMILES for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(C(C)C)cc5)no4)CC3)ccc2s1.

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

The InChIKey is ILNJIQZGGVHSFH-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-18(2)20-4-6-21(7-5-20)27-29-26(35-30-27)16-32-12-10-31(11-13-32)15-22(33)17-34-23-8-9-25-24(14-23)28-19(3)36-25/h4-9,14,18,22,33H,10-13,15-17H2,1-3H3/t22-/m1/s1.

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 507.66 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 21027551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).