5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole

C24H25F2N3O3S2 — CID 158370711

About 5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole

5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole (PubChem CID 158370711) has the molecular formula C24H25F2N3O3S2 and a molecular weight of 505.61 g/mol. Its IUPAC name is 5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole.

Molecular Properties

• Compound Name: 5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
• PubChem CID: 158370711
• Molecular Formula: C24H25F2N3O3S2
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.13
• IUPAC Name: 5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
• SMILES: O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@H]2N1CC[C@@H](CF)C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C24H25F2N3O3S2/c25-13-16-7-9-29(22(11-16)17-1-3-18(26)4-2-17)21-8-10-32-23-12-19(5-6-20(21)23)34(30,31)14-24-27-15-28-33-24/h1-6,12,15-16,21-22H,7-11,13-14H2/t16-,21-,22+/m1/s1
• InChIKey: PRYXQECLXOWAII-HVETUWLQSA-N
• XLogP: 4.90
• TPSA: 72.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?

The IUPAC name of 5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole (CID 158370711) is 5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole.

What is the SMILES notation for 5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?

The canonical SMILES for 5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole is O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@H]2N1CC[C@@H](CF)C[C@H]1c1ccc(F)cc1.

What is the InChIKey of 5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?

The InChIKey is PRYXQECLXOWAII-HVETUWLQSA-N. The full InChI is InChI=1S/C24H25F2N3O3S2/c25-13-16-7-9-29(22(11-16)17-1-3-18(26)4-2-17)21-8-10-32-23-12-19(5-6-20(21)23)34(30,31)14-24-27-15-28-33-24/h1-6,12,15-16,21-22H,7-11,13-14H2/t16-,21-,22+/m1/s1.

What are the key properties of 5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?

5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole has a molecular weight of 505.61 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 158370711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).