cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol

C160H229F2N21O36S13 — CID 158105650

IUPACcyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)OCC5CCC5)CC4)sc3c2)CC1.CC(C)(O)CCCS(=O)(=O)N1CCN(c2ccc3nc(OC4CCN(C(=O)OCC5CCC5)CC4)sc3c2)CC1.CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(S(=O)(=O)CC(C)(F)F)CC4)sc3c2)CC1.CC(C)(O)CCS(=O)(=O)N1CCN(c2ccc3nc(OC4CCN(C(=O)OCC5CCC5)CC4)sc3c2)CC1.O=C(OCC1CCC1)N1CCC(Oc2nc3ccc(C4=CCN(S(=O)(=O)CCCO)CC4)cc3s2)CC1.O=C(OCC1CCC1)N1CCC(Oc2nc3ccc(N4CCN(S(=O)(=O)CCCO)CC4)cc3s2)CC1
InChIInChI=1S/C29H41N3O6S2.C28H42N4O6S2.C27H40N4O6S2.C26H35N3O6S2.C25H35F2N3O6S3.C25H36N4O6S2/c1-29(2,34)13-4-18-40(35,36)32-16-9-22(10-17-32)23-7-8-25-26(19-23)39-27(30-25)38-24-11-14-31(15-12-24)28(33)37-20-21-5-3-6-21;1-28(2,34)11-4-18-40(35,36)32-16-14-30(15-17-32)22-7-8-24-25(19-22)39-26(29-24)38-23-9-12-31(13-10-23)27(33)37-20-21-5-3-6-21;1-27(2,33)10-17-39(34,35)31-15-13-29(14-16-31)21-6-7-23-24(18-21)38-25(28-23)37-22-8-11-30(12-9-22)26(32)36-19-20-4-3-5-20;30-15-2-16-37(32,33)29-13-7-20(8-14-29)21-5-6-23-24(17-21)36-25(27-23)35-22-9-11-28(12-10-22)26(31)34-18-19-3-1-4-19;1-24(2,31)10-15-38(32,33)29-11-6-18(7-12-29)19-4-5-21-22(16-19)37-23(28-21)36-20-8-13-30(14-9-20)39(34,35)17-25(3,26)27;30-15-2-16-37(32,33)29-13-11-27(12-14-29)20-5-6-22-23(17-20)36-24(26-22)35-21-7-9-28(10-8-21)25(31)34-18-19-3-1-4-19/h7-9,19,21,24,34H,3-6,10-18,20H2,1-2H3;7-8,19,21,23,34H,3-6,9-18,20H2,1-2H3;6-7,18,20,22,33H,3-5,8-17,19H2,1-2H3;5-7,17,19,22,30H,1-4,8-16,18H2;4-6,16,20,31H,7-15,17H2,1-3H3;5-6,17,19,21,30H,1-4,7-16,18H2
InChIKeyFPUGKAWTLYRPLA-UHFFFAOYSA-N
MW3477.57 g/mol
LogP23.31
Rot. Bonds57

About cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol

cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol (PubChem CID 158105650) has the molecular formula C160H229F2N21O36S13 and a molecular weight of 3477.57 g/mol. Its IUPAC name is cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Namecyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol
PubChem CID158105650
Molecular FormulaC160H229F2N21O36S13
Molecular Weight3477.57 g/mol
Exact Mass3474.31
IUPAC Namecyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)OCC5CCC5)CC4)sc3c2)CC1.CC(C)(O)CCCS(=O)(=O)N1CCN(c2ccc3nc(OC4CCN(C(=O)OCC5CCC5)CC4)sc3c2)CC1.CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(S(=O)(=O)CC(C)(F)F)CC4)sc3c2)CC1.CC(C)(O)CCS(=O)(=O)N1CCN(c2ccc3nc(OC4CCN(C(=O)OCC5CCC5)CC4)sc3c2)CC1.O=C(OCC1CCC1)N1CCC(Oc2nc3ccc(C4=CCN(S(=O)(=O)CCCO)CC4)cc3s2)CC1.O=C(OCC1CCC1)N1CCC(Oc2nc3ccc(N4CCN(S(=O)(=O)CCCO)CC4)cc3s2)CC1
InChIInChI=1S/C29H41N3O6S2.C28H42N4O6S2.C27H40N4O6S2.C26H35N3O6S2.C25H35F2N3O6S3.C25H36N4O6S2/c1-29(2,34)13-4-18-40(35,36)32-16-9-22(10-17-32)23-7-8-25-26(19-23)39-27(30-25)38-24-11-14-31(15-12-24)28(33)37-20-21-5-3-6-21;1-28(2,34)11-4-18-40(35,36)32-16-14-30(15-17-32)22-7-8-24-25(19-22)39-26(29-24)38-23-9-12-31(13-10-23)27(33)37-20-21-5-3-6-21;1-27(2,33)10-17-39(34,35)31-15-13-29(14-16-31)21-6-7-23-24(18-21)38-25(28-23)37-22-8-11-30(12-9-22)26(32)36-19-20-4-3-5-20;30-15-2-16-37(32,33)29-13-7-20(8-14-29)21-5-6-23-24(17-21)36-25(27-23)35-22-9-11-28(12-10-22)26(31)34-18-19-3-1-4-19;1-24(2,31)10-15-38(32,33)29-11-6-18(7-12-29)19-4-5-21-22(16-19)37-23(28-21)36-20-8-13-30(14-9-20)39(34,35)17-25(3,26)27;30-15-2-16-37(32,33)29-13-11-27(12-14-29)20-5-6-22-23(17-20)36-24(26-22)35-21-7-9-28(10-8-21)25(31)34-18-19-3-1-4-19/h7-9,19,21,24,34H,3-6,10-18,20H2,1-2H3;7-8,19,21,23,34H,3-6,9-18,20H2,1-2H3;6-7,18,20,22,33H,3-5,8-17,19H2,1-2H3;5-7,17,19,22,30H,1-4,8-16,18H2;4-6,16,20,31H,7-15,17H2,1-3H3;5-6,17,19,21,30H,1-4,7-16,18H2
InChIKeyFPUGKAWTLYRPLA-UHFFFAOYSA-N
XLogP23.31
TPSA673.18 Ų
H-Bond Donors6
H-Bond Acceptors51
Rotatable Bonds57
Heavy Atoms232
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003477.57
LogP ≤ 523.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol?
The IUPAC name of cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol (CID 158105650) is cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol.
What is the SMILES notation for cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol?
The canonical SMILES for cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol is CC(C)(O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)OCC5CCC5)CC4)sc3c2)CC1.CC(C)(O)CCCS(=O)(=O)N1CCN(c2ccc3nc(OC4CCN(C(=O)OCC5CCC5)CC4)sc3c2)CC1.CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(S(=O)(=O)CC(C)(F)F)CC4)sc3c2)CC1.CC(C)(O)CCS(=O)(=O)N1CCN(c2ccc3nc(OC4CCN(C(=O)OCC5CCC5)CC4)sc3c2)CC1.O=C(OCC1CCC1)N1CCC(Oc2nc3ccc(C4=CCN(S(=O)(=O)CCCO)CC4)cc3s2)CC1.O=C(OCC1CCC1)N1CCC(Oc2nc3ccc(N4CCN(S(=O)(=O)CCCO)CC4)cc3s2)CC1.
What is the InChIKey of cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol?
The InChIKey is FPUGKAWTLYRPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O6S2.C28H42N4O6S2.C27H40N4O6S2.C26H35N3O6S2.C25H35F2N3O6S3.C25H36N4O6S2/c1-29(2,34)13-4-18-40(35,36)32-16-9-22(10-17-32)23-7-8-25-26(19-23)39-27(30-25)38-24-11-14-31(15-12-24)28(33)37-20-21-5-3-6-21;1-28(2,34)11-4-18-40(35,36)32-16-14-30(15-17-32)22-7-8-24-25(19-22)39-26(29-24)38-23-9-12-31(13-10-23)27(33)37-20-21-5-3-6-21;1-27(2,33)10-17-39(34,35)31-15-13-29(14-16-31)21-6-7-23-24(18-21)38-25(28-23)37-22-8-11-30(12-9-22)26(32)36-19-20-4-3-5-20;30-15-2-16-37(32,33)29-13-7-20(8-14-29)21-5-6-23-24(17-21)36-25(27-23)35-22-9-11-28(12-10-22)26(31)34-18-19-3-1-4-19;1-24(2,31)10-15-38(32,33)29-11-6-18(7-12-29)19-4-5-21-22(16-19)37-23(28-21)36-20-8-13-30(14-9-20)39(34,35)17-25(3,26)27;30-15-2-16-37(32,33)29-13-11-27(12-14-29)20-5-6-22-23(17-20)36-24(26-22)35-21-7-9-28(10-8-21)25(31)34-18-19-3-1-4-19/h7-9,19,21,24,34H,3-6,10-18,20H2,1-2H3;7-8,19,21,23,34H,3-6,9-18,20H2,1-2H3;6-7,18,20,22,33H,3-5,8-17,19H2,1-2H3;5-7,17,19,22,30H,1-4,8-16,18H2;4-6,16,20,31H,7-15,17H2,1-3H3;5-6,17,19,21,30H,1-4,7-16,18H2.
What are the key properties of cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol?
cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol has a molecular weight of 3477.57 g/mol, XLogP of 23.31, 57 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(4-hydroxy-4-methylpentyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(4-hydroxy-4-methylpentyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[1-(3-hydroxypropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;cyclobutylmethyl 4-[[6-[4-(3-hydroxypropylsulfonyl)piperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;4-[[4-[2-[1-(2,2-difluoropropylsulfonyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol is sourced from PubChem (CID 158105650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).