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

C26H28ClN5O3S2 — CID 10053477

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

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (PubChem CID 10053477) has the molecular formula C26H28ClN5O3S2 and a molecular weight of 558.13 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
• PubChem CID: 10053477
• Molecular Formula: C26H28ClN5O3S2
• Molecular Weight: 558.13 g/mol
• Exact Mass: 557.13
• IUPAC Name: N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4nc(-c5ccc(Cl)cc5)cs4)CC3)ccc2s1
• InChI: InChI=1S/C26H28ClN5O3S2/c1-17-28-22-12-21(6-7-24(22)37-17)35-15-20(33)13-31-8-10-32(11-9-31)14-25(34)30-26-29-23(16-36-26)18-2-4-19(27)5-3-18/h2-7,12,16,20,33H,8-11,13-15H2,1H3,(H,29,30,34)/t20-/m1/s1
• InChIKey: VRNCTRRFVKZYKY-HXUWFJFHSA-N
• XLogP: 4.38
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.13
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (CID 10053477) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide.

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

The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide is Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4nc(-c5ccc(Cl)cc5)cs4)CC3)ccc2s1.

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

The InChIKey is VRNCTRRFVKZYKY-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28ClN5O3S2/c1-17-28-22-12-21(6-7-24(22)37-17)35-15-20(33)13-31-8-10-32(11-9-31)14-25(34)30-26-29-23(16-36-26)18-2-4-19(27)5-3-18/h2-7,12,16,20,33H,8-11,13-15H2,1H3,(H,29,30,34)/t20-/m1/s1.

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

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide has a molecular weight of 558.13 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 10053477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).