(2R)-1-[(2S)-4-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

C26H31ClN4O3S — CID 91475174

About (2R)-1-[(2S)-4-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

(2R)-1-[(2S)-4-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (PubChem CID 91475174) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is (2R)-1-[(2S)-4-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-4-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
• PubChem CID: 91475174
• Molecular Formula: C26H31ClN4O3S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.18
• IUPAC Name: (2R)-1-[(2S)-4-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(CC4C=C(c5ccc(Cl)cc5)NO4)C[C@@H]3C)ccc2s1
• InChI: InChI=1S/C26H31ClN4O3S/c1-17-13-30(15-23-12-24(29-34-23)19-3-5-20(27)6-4-19)9-10-31(17)14-21(32)16-33-22-7-8-26-25(11-22)28-18(2)35-26/h3-8,11-12,17,21,23,29,32H,9-10,13-16H2,1-2H3/t17-,21+,23?/m0/s1
• InChIKey: SIASDXWWCYPYIQ-LKZDHZESSA-N
• XLogP: 3.95
• TPSA: 70.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(2S)-4-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (CID 91475174) is (2R)-1-[(2S)-4-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

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

The canonical SMILES for (2R)-1-[(2S)-4-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(CC4C=C(c5ccc(Cl)cc5)NO4)C[C@@H]3C)ccc2s1.

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

The InChIKey is SIASDXWWCYPYIQ-LKZDHZESSA-N. The full InChI is InChI=1S/C26H31ClN4O3S/c1-17-13-30(15-23-12-24(29-34-23)19-3-5-20(27)6-4-19)9-10-31(17)14-21(32)16-33-22-7-8-26-25(11-22)28-18(2)35-26/h3-8,11-12,17,21,23,29,32H,9-10,13-16H2,1-2H3/t17-,21+,23?/m0/s1.

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

(2R)-1-[(2S)-4-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol has a molecular weight of 515.08 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-4-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 91475174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).