butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole

C207H259F9N36O26S15 — CID 157357385

IUPACbutyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
SMILESC=C(C(C)C)N1CCC(Oc2nc3ccc(C4=CCN(S(=O)(=O)CCC)CC4)cc3s2)CC1.CCCCOC(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(CCC)cn5)CC4)sc3c2)CC1.CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)OC)CC4)sc3c2)CC1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CC(F)(F)F)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(F)(F)F)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(F)(F)F)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CC[C@@H](Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC)CC5)cc4s3)C2)nc1.CCCc1cnc(N2CC[C@@H](Oc3nc4ccc(C5=CCN(S(C)(=O)=O)CC5)cc4s3)C2)nc1
InChIInChI=1S/C29H37N5O3S.C28H34F3N5O3S2.C27H32F3N5O3S2.C26H30F3N5O3S2.C26H33N5O3S2.C25H35N3O3S2.C24H29N5O3S2.C22H29N3O5S2/c1-3-5-17-36-29(35)34-13-9-22(10-14-34)23-7-8-25-26(18-23)38-28(32-25)37-24-11-15-33(16-12-24)27-30-19-21(6-4-2)20-31-27;1-2-4-20-18-32-26(33-19-20)35-12-9-23(10-13-35)39-27-34-24-6-5-22(17-25(24)40-27)21-7-14-36(15-8-21)41(37,38)16-3-11-28(29,30)31;1-2-3-19-17-31-25(32-18-19)34-11-8-22(9-12-34)38-26-33-23-5-4-21(16-24(23)39-26)20-6-13-35(14-7-20)40(36,37)15-10-27(28,29)30;1-2-3-18-15-30-24(31-16-18)33-10-8-21(9-11-33)37-25-32-22-5-4-20(14-23(22)38-25)19-6-12-34(13-7-19)39(35,36)17-26(27,28)29;1-3-5-19-16-27-25(28-17-19)30-11-10-22(18-30)34-26-29-23-7-6-21(15-24(23)35-26)20-8-12-31(13-9-20)36(32,33)14-4-2;1-5-16-33(29,30)28-14-8-20(9-15-28)21-6-7-23-24(17-21)32-25(26-23)31-22-10-12-27(13-11-22)19(4)18(2)3;1-3-4-17-14-25-23(26-15-17)28-10-9-20(16-28)32-24-27-21-6-5-19(13-22(21)33-24)18-7-11-29(12-8-18)34(2,30)31;1-3-14-32(27,28)25-12-6-16(7-13-25)17-4-5-19-20(15-17)31-21(23-19)30-18-8-10-24(11-9-18)22(26)29-2/h7-9,18-20,24H,3-6,10-17H2,1-2H3;5-7,17-19,23H,2-4,8-16H2,1H3;4-6,16-18,22H,2-3,7-15H2,1H3;4-6,14-16,21H,2-3,7-13,17H2,1H3;6-8,15-17,22H,3-5,9-14,18H2,1-2H3;6-8,17-18,22H,4-5,9-16H2,1-3H3;5-7,13-15,20H,3-4,8-12,16H2,1-2H3;4-6,15,18H,3,7-14H2,1-2H3/t;;;;22-;;20-;/m....1.1./s1
InChIKeyBIGBRGKBEHBRAT-BLHZRFNLSA-N
MW4319.56 g/mol
LogP39.63
Rot. Bonds66

About butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole

butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole (PubChem CID 157357385) has the molecular formula C207H259F9N36O26S15 and a molecular weight of 4319.56 g/mol. Its IUPAC name is butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Namebutyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
PubChem CID157357385
Molecular FormulaC207H259F9N36O26S15
Molecular Weight4319.56 g/mol
Exact Mass4315.57
IUPAC Namebutyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
SMILESC=C(C(C)C)N1CCC(Oc2nc3ccc(C4=CCN(S(=O)(=O)CCC)CC4)cc3s2)CC1.CCCCOC(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(CCC)cn5)CC4)sc3c2)CC1.CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)OC)CC4)sc3c2)CC1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CC(F)(F)F)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(F)(F)F)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(F)(F)F)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CC[C@@H](Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC)CC5)cc4s3)C2)nc1.CCCc1cnc(N2CC[C@@H](Oc3nc4ccc(C5=CCN(S(C)(=O)=O)CC5)cc4s3)C2)nc1
InChIInChI=1S/C29H37N5O3S.C28H34F3N5O3S2.C27H32F3N5O3S2.C26H30F3N5O3S2.C26H33N5O3S2.C25H35N3O3S2.C24H29N5O3S2.C22H29N3O5S2/c1-3-5-17-36-29(35)34-13-9-22(10-14-34)23-7-8-25-26(18-23)38-28(32-25)37-24-11-15-33(16-12-24)27-30-19-21(6-4-2)20-31-27;1-2-4-20-18-32-26(33-19-20)35-12-9-23(10-13-35)39-27-34-24-6-5-22(17-25(24)40-27)21-7-14-36(15-8-21)41(37,38)16-3-11-28(29,30)31;1-2-3-19-17-31-25(32-18-19)34-11-8-22(9-12-34)38-26-33-23-5-4-21(16-24(23)39-26)20-6-13-35(14-7-20)40(36,37)15-10-27(28,29)30;1-2-3-18-15-30-24(31-16-18)33-10-8-21(9-11-33)37-25-32-22-5-4-20(14-23(22)38-25)19-6-12-34(13-7-19)39(35,36)17-26(27,28)29;1-3-5-19-16-27-25(28-17-19)30-11-10-22(18-30)34-26-29-23-7-6-21(15-24(23)35-26)20-8-12-31(13-9-20)36(32,33)14-4-2;1-5-16-33(29,30)28-14-8-20(9-15-28)21-6-7-23-24(17-21)32-25(26-23)31-22-10-12-27(13-11-22)19(4)18(2)3;1-3-4-17-14-25-23(26-15-17)28-10-9-20(16-28)32-24-27-21-6-5-19(13-22(21)33-24)18-7-11-29(12-8-18)34(2,30)31;1-3-14-32(27,28)25-12-6-16(7-13-25)17-4-5-19-20(15-17)31-21(23-19)30-18-8-10-24(11-9-18)22(26)29-2/h7-9,18-20,24H,3-6,10-17H2,1-2H3;5-7,17-19,23H,2-4,8-16H2,1H3;4-6,16-18,22H,2-3,7-15H2,1H3;4-6,14-16,21H,2-3,7-13,17H2,1H3;6-8,15-17,22H,3-5,9-14,18H2,1-2H3;6-8,17-18,22H,4-5,9-16H2,1-3H3;5-7,13-15,20H,3-4,8-12,16H2,1-2H3;4-6,15,18H,3,7-14H2,1-2H3/t;;;;22-;;20-;/m....1.1./s1
InChIKeyBIGBRGKBEHBRAT-BLHZRFNLSA-N
XLogP39.63
TPSA675.06 Ų
H-Bond Donors
H-Bond Acceptors61
Rotatable Bonds66
Heavy Atoms293
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004319.56
LogP ≤ 539.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1061

Analyze butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-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 butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
The IUPAC name of butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole (CID 157357385) is butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
The canonical SMILES for butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole is C=C(C(C)C)N1CCC(Oc2nc3ccc(C4=CCN(S(=O)(=O)CCC)CC4)cc3s2)CC1.CCCCOC(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(CCC)cn5)CC4)sc3c2)CC1.CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)OC)CC4)sc3c2)CC1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CC(F)(F)F)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(F)(F)F)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(F)(F)F)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CC[C@@H](Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC)CC5)cc4s3)C2)nc1.CCCc1cnc(N2CC[C@@H](Oc3nc4ccc(C5=CCN(S(C)(=O)=O)CC5)cc4s3)C2)nc1.
What is the InChIKey of butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
The InChIKey is BIGBRGKBEHBRAT-BLHZRFNLSA-N. The full InChI is InChI=1S/C29H37N5O3S.C28H34F3N5O3S2.C27H32F3N5O3S2.C26H30F3N5O3S2.C26H33N5O3S2.C25H35N3O3S2.C24H29N5O3S2.C22H29N3O5S2/c1-3-5-17-36-29(35)34-13-9-22(10-14-34)23-7-8-25-26(18-23)38-28(32-25)37-24-11-15-33(16-12-24)27-30-19-21(6-4-2)20-31-27;1-2-4-20-18-32-26(33-19-20)35-12-9-23(10-13-35)39-27-34-24-6-5-22(17-25(24)40-27)21-7-14-36(15-8-21)41(37,38)16-3-11-28(29,30)31;1-2-3-19-17-31-25(32-18-19)34-11-8-22(9-12-34)38-26-33-23-5-4-21(16-24(23)39-26)20-6-13-35(14-7-20)40(36,37)15-10-27(28,29)30;1-2-3-18-15-30-24(31-16-18)33-10-8-21(9-11-33)37-25-32-22-5-4-20(14-23(22)38-25)19-6-12-34(13-7-19)39(35,36)17-26(27,28)29;1-3-5-19-16-27-25(28-17-19)30-11-10-22(18-30)34-26-29-23-7-6-21(15-24(23)35-26)20-8-12-31(13-9-20)36(32,33)14-4-2;1-5-16-33(29,30)28-14-8-20(9-15-28)21-6-7-23-24(17-21)32-25(26-23)31-22-10-12-27(13-11-22)19(4)18(2)3;1-3-4-17-14-25-23(26-15-17)28-10-9-20(16-28)32-24-27-21-6-5-19(13-22(21)33-24)18-7-11-29(12-8-18)34(2,30)31;1-3-14-32(27,28)25-12-6-16(7-13-25)17-4-5-19-20(15-17)31-21(23-19)30-18-8-10-24(11-9-18)22(26)29-2/h7-9,18-20,24H,3-6,10-17H2,1-2H3;5-7,17-19,23H,2-4,8-16H2,1H3;4-6,16-18,22H,2-3,7-15H2,1H3;4-6,14-16,21H,2-3,7-13,17H2,1H3;6-8,15-17,22H,3-5,9-14,18H2,1-2H3;6-8,17-18,22H,4-5,9-16H2,1-3H3;5-7,13-15,20H,3-4,8-12,16H2,1-2H3;4-6,15,18H,3,7-14H2,1-2H3/t;;;;22-;;20-;/m....1.1./s1.
What are the key properties of butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole has a molecular weight of 4319.56 g/mol, XLogP of 39.63, 66 rotatable bonds, 0 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;methyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 157357385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).