4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid

C23H24FN3O4S2 — CID 74020443

About 4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid

4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid (PubChem CID 74020443) has the molecular formula C23H24FN3O4S2 and a molecular weight of 489.59 g/mol. Its IUPAC name is 4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid
• PubChem CID: 74020443
• Molecular Formula: C23H24FN3O4S2
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.12
• IUPAC Name: 4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1csnn1
• InChI: InChI=1S/C23H24FN3O4S2/c24-18-4-2-1-3-17(18)22(23(31)14-5-6-14)27-10-9-19(33-21(30)8-7-20(28)29)15(12-27)11-16-13-32-26-25-16/h1-4,11,13-14,19,22H,5-10,12H2,(H,28,29)
• InChIKey: PFTBAGWDVWSESP-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 100.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid?

The IUPAC name of 4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid (CID 74020443) is 4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid is O=C(O)CCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1csnn1.

What is the InChIKey of 4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid?

The InChIKey is PFTBAGWDVWSESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S2/c24-18-4-2-1-3-17(18)22(23(31)14-5-6-14)27-10-9-19(33-21(30)8-7-20(28)29)15(12-27)11-16-13-32-26-25-16/h1-4,11,13-14,19,22H,5-10,12H2,(H,28,29).

What are the key properties of 4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid?

4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid has a molecular weight of 489.59 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]sulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 74020443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).