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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole

C143H151F15N24O18S12 — CID 157404072

IUPAC5-[[(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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
SMILESCCN1CCN([C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.CN1CCN([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)F)C[C@H]1c1ccc(F)cc1.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(CC(F)(F)F)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/2C24H24F4N4O3S2.C24H25F3N4O3S2.C24H26F2N4O3S2.C24H27FN4O3S2.C23H25FN4O3S2/c2*25-17-3-1-16(2-4-17)21-12-31(14-24(26,27)28)8-9-32(21)20-7-10-35-22-11-18(5-6-19(20)22)37(33,34)13-23-29-15-30-36-23;25-17-3-1-16(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;1-27-9-10-28(21(13-27)16-2-4-17(24)5-3-16)20-8-11-31-22-12-18(6-7-19(20)22)33(29,30)14-23-25-15-26-32-23/h2*1-6,11,15,20-21H,7-10,12-14H2;1-6,11,15,20-21,23H,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;2-7,12,15,20-21H,8-11,13-14H2,1H3/t20-,21+;2*20-,21-;2*21-,22-;20-,21-/m100000/s1
InChIKeyBNMYVGCIQBSOMP-TYIRMFGJSA-N
MW3163.70 g/mol
LogP24.01
Rot. Bonds37

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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole (PubChem CID 157404072) has the molecular formula C143H151F15N24O18S12 and a molecular weight of 3163.70 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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[[(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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
PubChem CID157404072
Molecular FormulaC143H151F15N24O18S12
Molecular Weight3163.70 g/mol
Exact Mass3160.80
IUPAC Name5-[[(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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
SMILESCCN1CCN([C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.CN1CCN([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)F)C[C@H]1c1ccc(F)cc1.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(CC(F)(F)F)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/2C24H24F4N4O3S2.C24H25F3N4O3S2.C24H26F2N4O3S2.C24H27FN4O3S2.C23H25FN4O3S2/c2*25-17-3-1-16(2-4-17)21-12-31(14-24(26,27)28)8-9-32(21)20-7-10-35-22-11-18(5-6-19(20)22)37(33,34)13-23-29-15-30-36-23;25-17-3-1-16(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;1-27-9-10-28(21(13-27)16-2-4-17(24)5-3-16)20-8-11-31-22-12-18(6-7-19(20)22)33(29,30)14-23-25-15-26-32-23/h2*1-6,11,15,20-21H,7-10,12-14H2;1-6,11,15,20-21,23H,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;2-7,12,15,20-21H,8-11,13-14H2,1H3/t20-,21+;2*20-,21-;2*21-,22-;20-,21-/m100000/s1
InChIKeyBNMYVGCIQBSOMP-TYIRMFGJSA-N
XLogP24.01
TPSA453.78 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds37
Heavy Atoms212
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003163.70
LogP ≤ 524.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Analyze 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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole with MolForge

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Related Compounds

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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole (CID 157404072) 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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)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.CN1CCN([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)F)C[C@H]1c1ccc(F)cc1.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(CC(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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The InChIKey is BNMYVGCIQBSOMP-TYIRMFGJSA-N. The full InChI is InChI=1S/2C24H24F4N4O3S2.C24H25F3N4O3S2.C24H26F2N4O3S2.C24H27FN4O3S2.C23H25FN4O3S2/c2*25-17-3-1-16(2-4-17)21-12-31(14-24(26,27)28)8-9-32(21)20-7-10-35-22-11-18(5-6-19(20)22)37(33,34)13-23-29-15-30-36-23;25-17-3-1-16(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;1-27-9-10-28(21(13-27)16-2-4-17(24)5-3-16)20-8-11-31-22-12-18(6-7-19(20)22)33(29,30)14-23-25-15-26-32-23/h2*1-6,11,15,20-21H,7-10,12-14H2;1-6,11,15,20-21,23H,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;2-7,12,15,20-21H,8-11,13-14H2,1H3/t20-,21+;2*20-,21-;2*21-,22-;20-,21-/m100000/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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole has a molecular weight of 3163.70 g/mol, XLogP of 24.01, 37 rotatable bonds, 0 hydrogen bond donors, and 48 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-methylpiperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2R)-2-(4-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 157404072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).