5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole

C118H125F11N20O19S12 — CID 158304057

About 5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole

5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole (PubChem CID 158304057) has the molecular formula C118H125F11N20O19S12 and a molecular weight of 2721.20 g/mol. Its IUPAC name is 5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole.

Molecular Properties

• Compound Name: 5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
• PubChem CID: 158304057
• Molecular Formula: C118H125F11N20O19S12
• Molecular Weight: 2721.20 g/mol
• Exact Mass: 2718.59
• IUPAC Name: 5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
• SMILES: CCN1CCN([C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.CS(=O)(=O)N1CCN([C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCN(CC(F)F)C[C@H]1c1ccc(F)cc1.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCN(CCF)C[C@H]1c1ccc(F)cc1.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCN(S(=O)(=O)C(F)(F)F)C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C24H25F3N4O3S2.C24H26F2N4O3S2.C24H27FN4O3S2.C23H22F4N4O5S3.C23H25FN4O5S3/c25-17-3-1-16(2-4-17)21-12-30(13-23(26)27)8-9-31(21)20-7-10-34-22-11-18(5-6-19(20)22)36(32,33)14-24-28-15-29-35-24;25-8-9-29-10-11-30(22(14-29)17-1-3-18(26)4-2-17)21-7-12-33-23-13-19(5-6-20(21)23)35(31,32)15-24-27-16-28-34-24;1-2-28-10-11-29(22(14-28)17-3-5-18(25)6-4-17)21-9-12-32-23-13-19(7-8-20(21)23)34(30,31)15-24-26-16-27-33-24;24-16-3-1-15(2-4-16)20-12-30(39(34,35)23(25,26)27)8-9-31(20)19-7-10-36-21-11-17(5-6-18(19)21)38(32,33)13-22-28-14-29-37-22;1-35(29,30)27-9-10-28(21(13-27)16-2-4-17(24)5-3-16)20-8-11-33-22-12-18(6-7-19(20)22)36(31,32)14-23-25-15-26-34-23/h1-6,11,15,20-21,23H,7-10,12-14H2;1-6,13,16,21-22H,7-12,14-15H2;3-8,13,16,21-22H,2,9-12,14-15H2,1H3;1-6,11,14,19-20H,7-10,12-13H2;2-7,12,15,20-21H,8-11,13-14H2,1H3/t20-,21-;2*21-,22-;19-,20-;20-,21-/m00000/s1
• InChIKey: GMVZFVUOIVSWPU-CMAIWDNHSA-N
• XLogP: 18.23
• TPSA: 446.43 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 32
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2721.20
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?

The IUPAC name of 5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole (CID 158304057) is 5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole.

What is the SMILES notation for 5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?

The canonical SMILES for 5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole is CCN1CCN([C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.CS(=O)(=O)N1CCN([C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCN(CC(F)F)C[C@H]1c1ccc(F)cc1.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCN(CCF)C[C@H]1c1ccc(F)cc1.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCN(S(=O)(=O)C(F)(F)F)C[C@H]1c1ccc(F)cc1.

What is the InChIKey of 5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?

The InChIKey is GMVZFVUOIVSWPU-CMAIWDNHSA-N. The full InChI is InChI=1S/C24H25F3N4O3S2.C24H26F2N4O3S2.C24H27FN4O3S2.C23H22F4N4O5S3.C23H25FN4O5S3/c25-17-3-1-16(2-4-17)21-12-30(13-23(26)27)8-9-31(21)20-7-10-34-22-11-18(5-6-19(20)22)36(32,33)14-24-28-15-29-35-24;25-8-9-29-10-11-30(22(14-29)17-1-3-18(26)4-2-17)21-7-12-33-23-13-19(5-6-20(21)23)35(31,32)15-24-27-16-28-34-24;1-2-28-10-11-29(22(14-28)17-3-5-18(25)6-4-17)21-9-12-32-23-13-19(7-8-20(21)23)34(30,31)15-24-26-16-27-33-24;24-16-3-1-15(2-4-16)20-12-30(39(34,35)23(25,26)27)8-9-31(20)19-7-10-36-21-11-17(5-6-18(19)21)38(32,33)13-22-28-14-29-37-22;1-35(29,30)27-9-10-28(21(13-27)16-2-4-17(24)5-3-16)20-8-11-33-22-12-18(6-7-19(20)22)36(31,32)14-23-25-15-26-34-23/h1-6,11,15,20-21,23H,7-10,12-14H2;1-6,13,16,21-22H,7-12,14-15H2;3-8,13,16,21-22H,2,9-12,14-15H2,1H3;1-6,11,14,19-20H,7-10,12-13H2;2-7,12,15,20-21H,8-11,13-14H2,1H3/t20-,21-;2*21-,22-;19-,20-;20-,21-/m00000/s1.

What are the key properties of 5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?

5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole has a molecular weight of 2721.20 g/mol, XLogP of 18.23, 32 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4S)-4-[(2R)-4-(2,2-difluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-ethyl-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-4-(2-fluoroethyl)-2-(4-fluorophenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 158304057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).