5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C₂₅H₂₉N₅O₃S — CID 122445837

About 5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 122445837) has the molecular formula C₂₅H₂₉N₅O₃S and a molecular weight of 479.61 g/mol. Its IUPAC name is 5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 122445837
• Molecular Formula: C₂₅H₂₉N₅O₃S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: 5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(NC1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1nnc(CCc2ccco2)s1
• InChI: InChI=1S/C25H29N5O3S/c31-23-15-19(26-24(32)25-28-27-22(34-25)11-10-21-5-4-14-33-21)17-30(23)20-8-6-18(7-9-20)16-29-12-2-1-3-13-29/h4-9,14,19H,1-3,10-13,15-17H2,(H,26,32)
• InChIKey: PPTXDUSMYKQDEK-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 122445837) is 5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(NC1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1nnc(CCc2ccco2)s1.

What is the InChIKey of 5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is PPTXDUSMYKQDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c31-23-15-19(26-24(32)25-28-27-22(34-25)11-10-21-5-4-14-33-21)17-30(23)20-8-6-18(7-9-20)16-29-12-2-1-3-13-29/h4-9,14,19H,1-3,10-13,15-17H2,(H,26,32).

What are the key properties of 5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 122445837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122445837 — identifiers, structure, computed properties (public domain)

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