(2R)-1-[4-[[5-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

C27H34N4O3S — CID 90933399

About (2R)-1-[4-[[5-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

(2R)-1-[4-[[5-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (PubChem CID 90933399) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is (2R)-1-[4-[[5-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-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-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
• PubChem CID: 90933399
• Molecular Formula: C27H34N4O3S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.24
• IUPAC Name: (2R)-1-[4-[[5-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(CC4=CC(c5c(C)cccc5C)ON4)CC3)ccc2s1
• InChI: InChI=1S/C27H34N4O3S/c1-18-5-4-6-19(2)27(18)25-13-21(29-34-25)15-30-9-11-31(12-10-30)16-22(32)17-33-23-7-8-26-24(14-23)28-20(3)35-26/h4-8,13-14,22,25,29,32H,9-12,15-17H2,1-3H3/t22-,25?/m1/s1
• InChIKey: CCTKSSBDBTZYHY-UFUCKMQHSA-N
• XLogP: 3.74
• TPSA: 70.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[5-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-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-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (CID 90933399) is (2R)-1-[4-[[5-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-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-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-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-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(CC4=CC(c5c(C)cccc5C)ON4)CC3)ccc2s1.

What is the InChIKey of (2R)-1-[4-[[5-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?

The InChIKey is CCTKSSBDBTZYHY-UFUCKMQHSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-18-5-4-6-19(2)27(18)25-13-21(29-34-25)15-30-9-11-31(12-10-30)16-22(32)17-33-23-7-8-26-24(14-23)28-20(3)35-26/h4-8,13-14,22,25,29,32H,9-12,15-17H2,1-3H3/t22-,25?/m1/s1.

What are the key properties of (2R)-1-[4-[[5-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?

(2R)-1-[4-[[5-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol has a molecular weight of 494.66 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[[5-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 90933399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).