5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine

C80H86F8N18O8S8 — CID 158707959

About 5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine

5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine (PubChem CID 158707959) has the molecular formula C80H86F8N18O8S8 and a molecular weight of 1836.21 g/mol. Its IUPAC name is 5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine
• PubChem CID: 158707959
• Molecular Formula: C80H86F8N18O8S8
• Molecular Weight: 1836.21 g/mol
• Exact Mass: 1834.45
• IUPAC Name: 5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine
• SMILES: C[C@H](c1cc(F)c(S(=O)(=O)Cc2ncns2)cc1F)N1CCCC[C@@H]1c1ccccc1.Cn1nccc1[C@@H]1CCCCN1Cc1cc(F)c(S(=O)(=O)Cc2ncns2)cc1F.Cn1nccc1[C@H]1CCCCN1Cc1cc(F)c(S(=O)(=O)Cc2ncns2)cc1F.Nc1cc([C@@H]2CCCCN2Cc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)ccn1
• InChI: InChI=1S/C22H23F2N3O2S2.C20H21F2N5O2S2.2C19H21F2N5O2S2/c1-15(27-10-6-5-9-20(27)16-7-3-2-4-8-16)17-11-19(24)21(12-18(17)23)31(28,29)13-22-25-14-26-30-22;21-15-9-18(31(28,29)11-20-25-12-26-30-20)16(22)7-14(15)10-27-6-2-1-3-17(27)13-4-5-24-19(23)8-13;2*1-25-16(5-6-23-25)17-4-2-3-7-26(17)10-13-8-15(21)18(9-14(13)20)30(27,28)11-19-22-12-24-29-19/h2-4,7-8,11-12,14-15,20H,5-6,9-10,13H2,1H3;4-5,7-9,12,17H,1-3,6,10-11H2,(H2,23,24);2*5-6,8-9,12,17H,2-4,7,10-11H2,1H3/t15-,20-;3*17-/m1010/s1
• InChIKey: IIIXDVBDGDGQLJ-PULULUKHSA-N
• XLogP: 15.07
• TPSA: 327.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1836.21
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine?

The IUPAC name of 5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine (CID 158707959) is 5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine.

What is the SMILES notation for 5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine?

The canonical SMILES for 5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine is C[C@H](c1cc(F)c(S(=O)(=O)Cc2ncns2)cc1F)N1CCCC[C@@H]1c1ccccc1.Cn1nccc1[C@@H]1CCCCN1Cc1cc(F)c(S(=O)(=O)Cc2ncns2)cc1F.Cn1nccc1[C@H]1CCCCN1Cc1cc(F)c(S(=O)(=O)Cc2ncns2)cc1F.Nc1cc([C@@H]2CCCCN2Cc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)ccn1.

What is the InChIKey of 5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine?

The InChIKey is IIIXDVBDGDGQLJ-PULULUKHSA-N. The full InChI is InChI=1S/C22H23F2N3O2S2.C20H21F2N5O2S2.2C19H21F2N5O2S2/c1-15(27-10-6-5-9-20(27)16-7-3-2-4-8-16)17-11-19(24)21(12-18(17)23)31(28,29)13-22-25-14-26-30-22;21-15-9-18(31(28,29)11-20-25-12-26-30-20)16(22)7-14(15)10-27-6-2-1-3-17(27)13-4-5-24-19(23)8-13;2*1-25-16(5-6-23-25)17-4-2-3-7-26(17)10-13-8-15(21)18(9-14(13)20)30(27,28)11-19-22-12-24-29-19/h2-4,7-8,11-12,14-15,20H,5-6,9-10,13H2,1H3;4-5,7-9,12,17H,1-3,6,10-11H2,(H2,23,24);2*5-6,8-9,12,17H,2-4,7,10-11H2,1H3/t15-,20-;3*17-/m1010/s1.

What are the key properties of 5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine?

5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine has a molecular weight of 1836.21 g/mol, XLogP of 15.07, 24 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,5-difluoro-4-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[(1R)-1-[(2R)-2-phenylpiperidin-1-yl]ethyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;4-[(2S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]piperidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 158707959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).