5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

C169H220N32O20S12 — CID 162259249

IUPAC5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
SMILESCC(C)(O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(C6CC6)cn5)CC4)sc3c2)CC1.CCCc1cnc(N2CCC(COc3nc4ccc(C5=CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC6(O)CC6)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCN6CCCC6)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(C)(=O)=O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCN(c3nc4ccc(C5=CCN(S(=O)(=O)CC(C)C)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C30H40N6O3S2.C30H39N5O4S2.C29H37N5O4S2.C28H37N5O4S2.C27H36N6O2S2.C25H31N5O3S2/c1-2-5-23-21-31-29(32-22-23)35-14-10-26(11-15-35)39-30-33-27-7-6-25(20-28(27)40-30)24-8-16-36(17-9-24)41(37,38)19-18-34-12-3-4-13-34;1-30(2,36)12-3-17-41(37,38)35-15-8-22(9-16-35)23-6-7-26-27(18-23)40-29(33-26)39-25-10-13-34(14-11-25)28-31-19-24(20-32-28)21-4-5-21;1-2-3-21-19-30-27(31-20-21)33-13-8-24(9-14-33)38-28-32-25-5-4-23(18-26(25)39-28)22-6-15-34(16-7-22)40(36,37)17-12-29(35)10-11-29;1-2-4-22-18-29-27(30-19-22)32-11-7-21(8-12-32)20-37-28-31-25-6-5-24(17-26(25)38-28)23-9-13-33(14-10-23)39(35,36)16-3-15-34;1-4-5-21-17-28-26(29-18-21)31-12-14-32(15-13-31)27-30-24-7-6-23(16-25(24)36-27)22-8-10-33(11-9-22)37(34,35)19-20(2)3;1-3-4-18-16-26-24(27-17-18)29-11-9-21(10-12-29)33-25-28-22-6-5-20(15-23(22)34-25)19-7-13-30(14-8-19)35(2,31)32/h6-8,20-22,26H,2-5,9-19H2,1H3;6-8,18-21,25,36H,3-5,9-17H2,1-2H3;4-6,18-20,24,35H,2-3,7-17H2,1H3;5-6,9,17-19,21,34H,2-4,7-8,10-16,20H2,1H3;6-8,16-18,20H,4-5,9-15,19H2,1-3H3;5-7,15-17,21H,3-4,8-14H2,1-2H3
InChIKeyZYZYUPMFWMPKSA-UHFFFAOYSA-N
MW3404.63 g/mol
LogP26.71
Rot. Bonds56

About 5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole (PubChem CID 162259249) has the molecular formula C169H220N32O20S12 and a molecular weight of 3404.63 g/mol. Its IUPAC name is 5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
PubChem CID162259249
Molecular FormulaC169H220N32O20S12
Molecular Weight3404.63 g/mol
Exact Mass3401.38
IUPAC Name5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
SMILESCC(C)(O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(C6CC6)cn5)CC4)sc3c2)CC1.CCCc1cnc(N2CCC(COc3nc4ccc(C5=CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC6(O)CC6)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCN6CCCC6)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(C)(=O)=O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCN(c3nc4ccc(C5=CCN(S(=O)(=O)CC(C)C)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C30H40N6O3S2.C30H39N5O4S2.C29H37N5O4S2.C28H37N5O4S2.C27H36N6O2S2.C25H31N5O3S2/c1-2-5-23-21-31-29(32-22-23)35-14-10-26(11-15-35)39-30-33-27-7-6-25(20-28(27)40-30)24-8-16-36(17-9-24)41(37,38)19-18-34-12-3-4-13-34;1-30(2,36)12-3-17-41(37,38)35-15-8-22(9-16-35)23-6-7-26-27(18-23)40-29(33-26)39-25-10-13-34(14-11-25)28-31-19-24(20-32-28)21-4-5-21;1-2-3-21-19-30-27(31-20-21)33-13-8-24(9-14-33)38-28-32-25-5-4-23(18-26(25)39-28)22-6-15-34(16-7-22)40(36,37)17-12-29(35)10-11-29;1-2-4-22-18-29-27(30-19-22)32-11-7-21(8-12-32)20-37-28-31-25-6-5-24(17-26(25)38-28)23-9-13-33(14-10-23)39(35,36)16-3-15-34;1-4-5-21-17-28-26(29-18-21)31-12-14-32(15-13-31)27-30-24-7-6-23(16-25(24)36-27)22-8-10-33(11-9-22)37(34,35)19-20(2)3;1-3-4-18-16-26-24(27-17-18)29-11-9-21(10-12-29)33-25-28-22-6-5-20(15-23(22)34-25)19-7-13-30(14-8-19)35(2,31)32/h6-8,20-22,26H,2-5,9-19H2,1H3;6-8,18-21,25,36H,3-5,9-17H2,1-2H3;4-6,18-20,24,35H,2-3,7-17H2,1H3;5-6,9,17-19,21,34H,2-4,7-8,10-16,20H2,1H3;6-8,16-18,20H,4-5,9-15,19H2,1-3H3;5-7,15-17,21H,3-4,8-14H2,1-2H3
InChIKeyZYZYUPMFWMPKSA-UHFFFAOYSA-N
XLogP26.71
TPSA589.06 Ų
H-Bond Donors3
H-Bond Acceptors52
Rotatable Bonds56
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003404.63
LogP ≤ 526.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1052

Analyze 5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?
The IUPAC name of 5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole (CID 162259249) is 5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole is CC(C)(O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(C6CC6)cn5)CC4)sc3c2)CC1.CCCc1cnc(N2CCC(COc3nc4ccc(C5=CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC6(O)CC6)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCN6CCCC6)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(C)(=O)=O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCN(c3nc4ccc(C5=CCN(S(=O)(=O)CC(C)C)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?
The InChIKey is ZYZYUPMFWMPKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3S2.C30H39N5O4S2.C29H37N5O4S2.C28H37N5O4S2.C27H36N6O2S2.C25H31N5O3S2/c1-2-5-23-21-31-29(32-22-23)35-14-10-26(11-15-35)39-30-33-27-7-6-25(20-28(27)40-30)24-8-16-36(17-9-24)41(37,38)19-18-34-12-3-4-13-34;1-30(2,36)12-3-17-41(37,38)35-15-8-22(9-16-35)23-6-7-26-27(18-23)40-29(33-26)39-25-10-13-34(14-11-25)28-31-19-24(20-32-28)21-4-5-21;1-2-3-21-19-30-27(31-20-21)33-13-8-24(9-14-33)38-28-32-25-5-4-23(18-26(25)39-28)22-6-15-34(16-7-22)40(36,37)17-12-29(35)10-11-29;1-2-4-22-18-29-27(30-19-22)32-11-7-21(8-12-32)20-37-28-31-25-6-5-24(17-26(25)38-28)23-9-13-33(14-10-23)39(35,36)16-3-15-34;1-4-5-21-17-28-26(29-18-21)31-12-14-32(15-13-31)27-30-24-7-6-23(16-25(24)36-27)22-8-10-33(11-9-22)37(34,35)19-20(2)3;1-3-4-18-16-26-24(27-17-18)29-11-9-21(10-12-29)33-25-28-22-6-5-20(15-23(22)34-25)19-7-13-30(14-8-19)35(2,31)32/h6-8,20-22,26H,2-5,9-19H2,1H3;6-8,18-21,25,36H,3-5,9-17H2,1-2H3;4-6,18-20,24,35H,2-3,7-17H2,1H3;5-6,9,17-19,21,34H,2-4,7-8,10-16,20H2,1H3;6-8,16-18,20H,4-5,9-15,19H2,1-3H3;5-7,15-17,21H,3-4,8-14H2,1-2H3.
What are the key properties of 5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?
5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole has a molecular weight of 3404.63 g/mol, XLogP of 26.71, 56 rotatable bonds, 3 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;3-[[4-[2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol;1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]cyclopropan-1-ol;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2-pyrrolidin-1-ylethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 162259249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).