4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide

C24H29N5O4S — CID 10184540

About 4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide

4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide (PubChem CID 10184540) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide
• PubChem CID: 10184540
• Molecular Formula: C24H29N5O4S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.19
• IUPAC Name: 4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide
• SMILES: Cc1nc2cc(OC[C@@H](O)CN3CCN(CC(=O)Nc4ccc(C(N)=O)cc4)CC3)ccc2s1
• InChI: InChI=1S/C24H29N5O4S/c1-16-26-21-12-20(6-7-22(21)34-16)33-15-19(30)13-28-8-10-29(11-9-28)14-23(31)27-18-4-2-17(3-5-18)24(25)32/h2-7,12,19,30H,8-11,13-15H2,1H3,(H2,25,32)(H,27,31)/t19-/m0/s1
• InChIKey: JBRCPBICTSTDLI-IBGZPJMESA-N
• XLogP: 1.70
• TPSA: 121.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide?

The IUPAC name of 4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide (CID 10184540) is 4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide.

What is the SMILES notation for 4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide?

The canonical SMILES for 4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide is Cc1nc2cc(OC[C@@H](O)CN3CCN(CC(=O)Nc4ccc(C(N)=O)cc4)CC3)ccc2s1.

What is the InChIKey of 4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide?

The InChIKey is JBRCPBICTSTDLI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-16-26-21-12-20(6-7-22(21)34-16)33-15-19(30)13-28-8-10-29(11-9-28)14-23(31)27-18-4-2-17(3-5-18)24(25)32/h2-7,12,19,30H,8-11,13-15H2,1H3,(H2,25,32)(H,27,31)/t19-/m0/s1.

What are the key properties of 4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide?

4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide has a molecular weight of 483.59 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 10184540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).