4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

C29H30ClN3O2S — CID 133189184

About 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 133189184) has the molecular formula C29H30ClN3O2S and a molecular weight of 520.10 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
• PubChem CID: 133189184
• Molecular Formula: C29H30ClN3O2S
• Molecular Weight: 520.10 g/mol
• Exact Mass: 519.17
• IUPAC Name: 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
• SMILES: O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(C2SCC(=O)N2Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C29H30ClN3O2S/c30-26-12-6-21(7-13-26)19-33-27(34)20-36-29(33)25-10-8-24(9-11-25)28(35)31-17-22-4-3-5-23(16-22)18-32-14-1-2-15-32/h3-13,16,29H,1-2,14-15,17-20H2,(H,31,35)
• InChIKey: MCEQFJYEROPOAK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.10
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?

The IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (CID 133189184) is 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.

What is the SMILES notation for 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?

The canonical SMILES for 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(C2SCC(=O)N2Cc2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?

The InChIKey is MCEQFJYEROPOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2S/c30-26-12-6-21(7-13-26)19-33-27(34)20-36-29(33)25-10-8-24(9-11-25)28(35)31-17-22-4-3-5-23(16-22)18-32-14-1-2-15-32/h3-13,16,29H,1-2,14-15,17-20H2,(H,31,35).

What are the key properties of 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?

4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 520.10 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 133189184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).