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

C28H35N5O3S — CID 10459380

About (2R)-1-[4-[[5-(4-tert-butylphenyl)-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-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (PubChem CID 10459380) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is (2R)-1-[4-[[5-(4-tert-butylphenyl)-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-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
• PubChem CID: 10459380
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: (2R)-1-[4-[[5-(4-tert-butylphenyl)-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(C(C)(C)C)cc5)o4)CC3)ccc2s1
• InChI: InChI=1S/C28H35N5O3S/c1-19-29-24-15-23(9-10-25(24)37-19)35-18-22(34)16-32-11-13-33(14-12-32)17-26-30-31-27(36-26)20-5-7-21(8-6-20)28(2,3)4/h5-10,15,22,34H,11-14,16-18H2,1-4H3/t22-/m1/s1
• InChIKey: PCWGBLKAGJPHPN-JOCHJYFZSA-N
• XLogP: 4.51
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[5-(4-tert-butylphenyl)-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-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (CID 10459380) is (2R)-1-[4-[[5-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-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(C(C)(C)C)cc5)o4)CC3)ccc2s1.

What is the InChIKey of (2R)-1-[4-[[5-(4-tert-butylphenyl)-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 PCWGBLKAGJPHPN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-19-29-24-15-23(9-10-25(24)37-19)35-18-22(34)16-32-11-13-33(14-12-32)17-26-30-31-27(36-26)20-5-7-21(8-6-20)28(2,3)4/h5-10,15,22,34H,11-14,16-18H2,1-4H3/t22-/m1/s1.

What are the key properties of (2R)-1-[4-[[5-(4-tert-butylphenyl)-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-tert-butylphenyl)-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 521.69 g/mol, XLogP of 4.51, 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-tert-butylphenyl)-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 10459380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).