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

C25H29ClN4O3S — CID 11156314

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

1-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]pyrrolidin-2-one (PubChem CID 11156314) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]pyrrolidin-2-one
• PubChem CID: 11156314
• Molecular Formula: C25H29ClN4O3S
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.16
• IUPAC Name: 1-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]pyrrolidin-2-one
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(C4CCN(c5ccc(Cl)cc5)C4=O)CC3)ccc2s1
• InChI: InChI=1S/C25H29ClN4O3S/c1-17-27-22-14-21(6-7-24(22)34-17)33-16-20(31)15-28-10-12-29(13-11-28)23-8-9-30(25(23)32)19-4-2-18(26)3-5-19/h2-7,14,20,23,31H,8-13,15-16H2,1H3/t20-,23?/m1/s1
• InChIKey: PXYXGDHQGRXQKT-PPUHSXQSSA-N
• XLogP: 3.42
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]pyrrolidin-2-one (CID 11156314) is 1-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]pyrrolidin-2-one is Cc1nc2cc(OC[C@H](O)CN3CCN(C4CCN(c5ccc(Cl)cc5)C4=O)CC3)ccc2s1.

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

The InChIKey is PXYXGDHQGRXQKT-PPUHSXQSSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c1-17-27-22-14-21(6-7-24(22)34-17)33-16-20(31)15-28-10-12-29(13-11-28)23-8-9-30(25(23)32)19-4-2-18(26)3-5-19/h2-7,14,20,23,31H,8-13,15-16H2,1H3/t20-,23?/m1/s1.

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

1-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 501.05 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 11156314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).