1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol

C29H30N4O3S — CID 22064251

About 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol

1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol (PubChem CID 22064251) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 22064251
• Molecular Formula: C29H30N4O3S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.20
• IUPAC Name: 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol
• SMILES: Cc1nc2cc(OCC(O)CN3CCN(Cc4nc5cc(-c6ccccc6)ccc5o4)CC3)ccc2s1
• InChI: InChI=1S/C29H30N4O3S/c1-20-30-26-16-24(8-10-28(26)37-20)35-19-23(34)17-32-11-13-33(14-12-32)18-29-31-25-15-22(7-9-27(25)36-29)21-5-3-2-4-6-21/h2-10,15-16,23,34H,11-14,17-19H2,1H3
• InChIKey: ZGHVIIJLPOFJJM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 74.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol (CID 22064251) is 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol.

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

The canonical SMILES for 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OCC(O)CN3CCN(Cc4nc5cc(-c6ccccc6)ccc5o4)CC3)ccc2s1.

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

The InChIKey is ZGHVIIJLPOFJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-20-30-26-16-24(8-10-28(26)37-20)35-19-23(34)17-32-11-13-33(14-12-32)18-29-31-25-15-22(7-9-27(25)36-29)21-5-3-2-4-6-21/h2-10,15-16,23,34H,11-14,17-19H2,1H3.

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

1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 514.65 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 22064251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).