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

C23H27N5O3S2 — CID 10480540

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-ol (PubChem CID 10480540) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[(3-thiophen-2-yl-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-[(2S)-2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 10480540
• Molecular Formula: C23H27N5O3S2
• Molecular Weight: 485.64 g/mol
• Exact Mass: 485.16
• IUPAC Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-ol
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5cccs5)no4)C[C@@H]3C)ccc2s1
• InChI: InChI=1S/C23H27N5O3S2/c1-15-11-27(13-22-25-23(26-31-22)21-4-3-9-32-21)7-8-28(15)12-17(29)14-30-18-5-6-20-19(10-18)24-16(2)33-20/h3-6,9-10,15,17,29H,7-8,11-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: VCNBCLDATFDNLA-DOTOQJQBSA-N
• XLogP: 3.66
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[(3-thiophen-2-yl-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-[(2S)-2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-ol (CID 10480540) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[(3-thiophen-2-yl-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-[(2S)-2-methyl-4-[(3-thiophen-2-yl-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-[(2S)-2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5cccs5)no4)C[C@@H]3C)ccc2s1.

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

The InChIKey is VCNBCLDATFDNLA-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-15-11-27(13-22-25-23(26-31-22)21-4-3-9-32-21)7-8-28(15)12-17(29)14-30-18-5-6-20-19(10-18)24-16(2)33-20/h3-6,9-10,15,17,29H,7-8,11-14H2,1-2H3/t15-,17+/m0/s1.

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 485.64 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 10480540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).