(2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide

C31H34N6O3S — CID 142862033

About (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 142862033) has the molecular formula C31H34N6O3S and a molecular weight of 570.72 g/mol. Its IUPAC name is (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 142862033
• Molecular Formula: C31H34N6O3S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.24
• IUPAC Name: (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CN1CCC[C@H]1C(=O)Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(Cc3ccccn3)C2=O)cc1
• InChI: InChI=1S/C31H34N6O3S/c1-35-16-4-6-27(35)29(38)33-23-9-7-22(8-10-23)28-30(39)37(21-25-5-2-3-15-32-25)31(41-28)34-24-11-13-26(14-12-24)36-17-19-40-20-18-36/h2-3,5,7-15,27-28H,4,6,16-21H2,1H3,(H,33,38)/b34-31-/t27-,28?/m0/s1
• InChIKey: DMZCKWBTPFBUQC-NMXCWECVSA-N
• XLogP: 4.46
• TPSA: 90.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 142862033) is (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide is CN1CCC[C@H]1C(=O)Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(Cc3ccccn3)C2=O)cc1.

What is the InChIKey of (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is DMZCKWBTPFBUQC-NMXCWECVSA-N. The full InChI is InChI=1S/C31H34N6O3S/c1-35-16-4-6-27(35)29(38)33-23-9-7-22(8-10-23)28-30(39)37(21-25-5-2-3-15-32-25)31(41-28)34-24-11-13-26(14-12-24)36-17-19-40-20-18-36/h2-3,5,7-15,27-28H,4,6,16-21H2,1H3,(H,33,38)/b34-31-/t27-,28?/m0/s1.

What are the key properties of (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 570.72 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142862033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).