methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C145H198N26O19S9 — CID 157267772

About methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 157267772) has the molecular formula C145H198N26O19S9 and a molecular weight of 2897.94 g/mol. Its IUPAC name is methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 157267772
• Molecular Formula: C145H198N26O19S9
• Molecular Weight: 2897.94 g/mol
• Exact Mass: 2895.28
• IUPAC Name: methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
• SMILES: CC(C)c1noc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)n1.CCCc1cnc(N2CCC(Cc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Cc3nc4ccc(C5CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(N5CCC(C(=O)N6CCCC6)CC5)cc4s3)CC2)nc1.COC(=O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5nc(C(C)C)no5)CC4)sc3c2)CC1
• InChI: InChI=1S/C31H45N5O3S2.C31H43N5O3S2.C29H38N6O2S.C27H35N5O6S2.C27H37N5O5S2/c2*1-4-6-24-21-32-30(33-22-24)35-14-9-23(10-15-35)19-29-34-27-8-7-26(20-28(27)40-29)25-11-16-36(17-12-25)41(38,39)18-5-13-31(2,3)37;1-2-5-21-19-30-28(31-20-21)35-16-10-24(11-17-35)37-29-32-25-7-6-23(18-26(25)38-29)33-14-8-22(9-15-33)27(36)34-12-3-4-13-34;1-18(2)25-29-26(38-30-25)31-12-10-21(11-13-31)37-27-28-22-7-6-20(17-23(22)39-27)19-8-14-32(15-9-19)40(34,35)16-4-5-24(33)36-3;1-18(2)24-29-25(37-30-24)31-12-9-21(10-13-31)36-26-28-22-6-5-20(17-23(22)38-26)19-7-14-32(15-8-19)39(34,35)16-11-27(3,4)33/h7-8,20-23,25,37H,4-6,9-19H2,1-3H3;7-8,11,20-23,37H,4-6,9-10,12-19H2,1-3H3;6-7,18-20,22,24H,2-5,8-17H2,1H3;6-8,17-18,21H,4-5,9-16H2,1-3H3;5-7,17-18,21,33H,8-16H2,1-4H3
• InChIKey: AYEPBMBIFOAUDQ-UHFFFAOYSA-N
• XLogP: 24.60
• TPSA: 523.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 45
• Rotatable Bonds: 48
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2897.94
LogP ≤ 5	24.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 157267772) is methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is CC(C)c1noc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)n1.CCCc1cnc(N2CCC(Cc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Cc3nc4ccc(C5CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(N5CCC(C(=O)N6CCCC6)CC5)cc4s3)CC2)nc1.COC(=O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5nc(C(C)C)no5)CC4)sc3c2)CC1.

What is the InChIKey of methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is AYEPBMBIFOAUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O3S2.C31H43N5O3S2.C29H38N6O2S.C27H35N5O6S2.C27H37N5O5S2/c2*1-4-6-24-21-32-30(33-22-24)35-14-9-23(10-15-35)19-29-34-27-8-7-26(20-28(27)40-29)25-11-16-36(17-12-25)41(38,39)18-5-13-31(2,3)37;1-2-5-21-19-30-28(31-20-21)35-16-10-24(11-17-35)37-29-32-25-7-6-23(18-26(25)38-29)33-14-8-22(9-15-33)27(36)34-12-3-4-13-34;1-18(2)25-29-26(38-30-25)31-12-10-21(11-13-31)37-27-28-22-7-6-20(17-23(22)39-27)19-8-14-32(15-9-19)40(34,35)16-4-5-24(33)36-3;1-18(2)24-29-25(37-30-24)31-12-9-21(10-13-31)36-26-28-22-6-5-20(17-23(22)38-26)19-7-14-32(15-8-19)39(34,35)16-11-27(3,4)33/h7-8,20-23,25,37H,4-6,9-19H2,1-3H3;7-8,11,20-23,37H,4-6,9-10,12-19H2,1-3H3;6-7,18-20,22,24H,2-5,8-17H2,1H3;6-8,17-18,21H,4-5,9-16H2,1-3H3;5-7,17-18,21,33H,8-16H2,1-4H3.

What are the key properties of methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?

methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 2897.94 g/mol, XLogP of 24.60, 48 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate;2-methyl-4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-ol;2-methyl-5-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-5-[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 157267772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).