4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one

C28H30ClFN4O2S — CID 162071537

About 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one

4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one (PubChem CID 162071537) has the molecular formula C28H30ClFN4O2S and a molecular weight of 541.09 g/mol. Its IUPAC name is 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one
• PubChem CID: 162071537
• Molecular Formula: C28H30ClFN4O2S
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.18
• IUPAC Name: 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one
• SMILES: O=C(Cc1nnc(CCc2ccc(Cl)cc2)s1)C1CC(=O)N(c2ccc(CN3CCCCC3)cc2F)C1
• InChI: InChI=1S/C28H30ClFN4O2S/c29-22-8-4-19(5-9-22)7-11-26-31-32-27(37-26)16-25(35)21-15-28(36)34(18-21)24-10-6-20(14-23(24)30)17-33-12-2-1-3-13-33/h4-6,8-10,14,21H,1-3,7,11-13,15-18H2
• InChIKey: ZBDONHJUCDYVDY-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 66.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one?

The IUPAC name of 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one (CID 162071537) is 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one?

The canonical SMILES for 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one is O=C(Cc1nnc(CCc2ccc(Cl)cc2)s1)C1CC(=O)N(c2ccc(CN3CCCCC3)cc2F)C1.

What is the InChIKey of 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one?

The InChIKey is ZBDONHJUCDYVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O2S/c29-22-8-4-19(5-9-22)7-11-26-31-32-27(37-26)16-25(35)21-15-28(36)34(18-21)24-10-6-20(14-23(24)30)17-33-12-2-1-3-13-33/h4-6,8-10,14,21H,1-3,7,11-13,15-18H2.

What are the key properties of 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one?

4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one has a molecular weight of 541.09 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetyl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 162071537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).