N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide

C28H30N4O3S — CID 91352526

About N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide

N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide (PubChem CID 91352526) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide
• PubChem CID: 91352526
• Molecular Formula: C28H30N4O3S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.20
• IUPAC Name: N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(NC(=O)c4ccc(-c5ccccc5)cc4)CC3)ccc2s1
• InChI: InChI=1S/C28H30N4O3S/c1-20-29-26-17-25(11-12-27(26)36-20)35-19-24(33)18-31-13-15-32(16-14-31)30-28(34)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-12,17,24,33H,13-16,18-19H2,1H3,(H,30,34)/t24-/m1/s1
• InChIKey: CQSJBRBZXUFKSW-XMMPIXPASA-N
• XLogP: 3.97
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide?

The IUPAC name of N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide (CID 91352526) is N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide.

What is the SMILES notation for N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide?

The canonical SMILES for N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide is Cc1nc2cc(OC[C@H](O)CN3CCN(NC(=O)c4ccc(-c5ccccc5)cc4)CC3)ccc2s1.

What is the InChIKey of N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide?

The InChIKey is CQSJBRBZXUFKSW-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-20-29-26-17-25(11-12-27(26)36-20)35-19-24(33)18-31-13-15-32(16-14-31)30-28(34)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-12,17,24,33H,13-16,18-19H2,1H3,(H,30,34)/t24-/m1/s1.

What are the key properties of N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide?

N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide has a molecular weight of 502.64 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide is sourced from PubChem (CID 91352526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).