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

C26H31ClN4O3S — CID 21060627

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

1-(4-chlorophenyl)-3-[[1-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]pyrrolidin-2-one (PubChem CID 21060627) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[1-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[[1-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]pyrrolidin-2-one
• PubChem CID: 21060627
• Molecular Formula: C26H31ClN4O3S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.18
• IUPAC Name: 1-(4-chlorophenyl)-3-[[1-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]pyrrolidin-2-one
• SMILES: Cc1nc2cc(OCC(O)CN3CCC(NC4CCN(c5ccc(Cl)cc5)C4=O)CC3)ccc2s1
• InChI: InChI=1S/C26H31ClN4O3S/c1-17-28-24-14-22(6-7-25(24)35-17)34-16-21(32)15-30-11-8-19(9-12-30)29-23-10-13-31(26(23)33)20-4-2-18(27)3-5-20/h2-7,14,19,21,23,29,32H,8-13,15-16H2,1H3
• InChIKey: SLUYYMDJMFISFC-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-3-[[1-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]pyrrolidin-2-one (CID 21060627) is 1-(4-chlorophenyl)-3-[[1-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]pyrrolidin-2-one.

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

The canonical SMILES for 1-(4-chlorophenyl)-3-[[1-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]pyrrolidin-2-one is Cc1nc2cc(OCC(O)CN3CCC(NC4CCN(c5ccc(Cl)cc5)C4=O)CC3)ccc2s1.

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

The InChIKey is SLUYYMDJMFISFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3S/c1-17-28-24-14-22(6-7-25(24)35-17)34-16-21(32)15-30-11-8-19(9-12-30)29-23-10-13-31(26(23)33)20-4-2-18(27)3-5-20/h2-7,14,19,21,23,29,32H,8-13,15-16H2,1H3.

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

1-(4-chlorophenyl)-3-[[1-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 515.08 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[[1-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 21060627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).