N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide

C27H31ClFN5OS — CID 134197727

About N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide

N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134197727) has the molecular formula C27H31ClFN5OS and a molecular weight of 528.10 g/mol. Its IUPAC name is N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
• PubChem CID: 134197727
• Molecular Formula: C27H31ClFN5OS
• Molecular Weight: 528.10 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
• SMILES: O=C(Nc1nnc(CCc2ccc(Cl)cc2)s1)C1CCN(c2ccc(CN3CCCCC3)cc2F)C1
• InChI: InChI=1S/C27H31ClFN5OS/c28-22-8-4-19(5-9-22)7-11-25-31-32-27(36-25)30-26(35)21-12-15-34(18-21)24-10-6-20(16-23(24)29)17-33-13-2-1-3-14-33/h4-6,8-10,16,21H,1-3,7,11-15,17-18H2,(H,30,32,35)
• InChIKey: CJTXRBQXYRKLDQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.10
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide (CID 134197727) is N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1nnc(CCc2ccc(Cl)cc2)s1)C1CCN(c2ccc(CN3CCCCC3)cc2F)C1.

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

The InChIKey is CJTXRBQXYRKLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5OS/c28-22-8-4-19(5-9-22)7-11-25-31-32-27(36-25)30-26(35)21-12-15-34(18-21)24-10-6-20(16-23(24)29)17-33-13-2-1-3-14-33/h4-6,8-10,16,21H,1-3,7,11-15,17-18H2,(H,30,32,35).

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

N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 528.10 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134197727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).