4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol

C114H132N16O16S12 — CID 160804935

IUPAC4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
SMILESCC(C)(O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5nc6ccccc6s5)CC4)sc3c2)CC1.CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5nc6ccccc6s5)CC4)sc3c2)CC1.O=S(=O)(CCCCO)N1CC=C(c2ccc3nc(OC4CCN(c5nc6ccccc6s5)CC4)sc3c2)CC1.O=S(=O)(CCCO)N1CC=C(c2ccc3nc(OC4CCN(c5nc6ccccc6s5)CC4)sc3c2)CC1
InChIInChI=1S/C30H36N4O4S3.C29H34N4O4S3.C28H32N4O4S3.C27H30N4O4S3/c1-30(2,35)14-5-19-41(36,37)34-17-10-21(11-18-34)22-8-9-25-27(20-22)40-29(32-25)38-23-12-15-33(16-13-23)28-31-24-6-3-4-7-26(24)39-28;1-29(2,34)13-18-40(35,36)33-16-9-20(10-17-33)21-7-8-24-26(19-21)39-28(31-24)37-22-11-14-32(15-12-22)27-30-23-5-3-4-6-25(23)38-27;33-17-3-4-18-39(34,35)32-15-9-20(10-16-32)21-7-8-24-26(19-21)38-28(30-24)36-22-11-13-31(14-12-22)27-29-23-5-1-2-6-25(23)37-27;32-16-3-17-38(33,34)31-14-8-19(9-15-31)20-6-7-23-25(18-20)37-27(29-23)35-21-10-12-30(13-11-21)26-28-22-4-1-2-5-24(22)36-26/h3-4,6-10,20,23,35H,5,11-19H2,1-2H3;3-9,19,22,34H,10-18H2,1-2H3;1-2,5-9,19,22,33H,3-4,10-18H2;1-2,4-8,18,21,32H,3,9-17H2
InChIKeySDOHWPPCRAPQSP-UHFFFAOYSA-N
MW2367.21 g/mol
LogP21.36
Rot. Bonds34

About 4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol

4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol (PubChem CID 160804935) has the molecular formula C114H132N16O16S12 and a molecular weight of 2367.21 g/mol. Its IUPAC name is 4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol.

Molecular Properties

Compound Name4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
PubChem CID160804935
Molecular FormulaC114H132N16O16S12
Molecular Weight2367.21 g/mol
Exact Mass2364.67
IUPAC Name4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
SMILESCC(C)(O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5nc6ccccc6s5)CC4)sc3c2)CC1.CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5nc6ccccc6s5)CC4)sc3c2)CC1.O=S(=O)(CCCCO)N1CC=C(c2ccc3nc(OC4CCN(c5nc6ccccc6s5)CC4)sc3c2)CC1.O=S(=O)(CCCO)N1CC=C(c2ccc3nc(OC4CCN(c5nc6ccccc6s5)CC4)sc3c2)CC1
InChIInChI=1S/C30H36N4O4S3.C29H34N4O4S3.C28H32N4O4S3.C27H30N4O4S3/c1-30(2,35)14-5-19-41(36,37)34-17-10-21(11-18-34)22-8-9-25-27(20-22)40-29(32-25)38-23-12-15-33(16-13-23)28-31-24-6-3-4-7-26(24)39-28;1-29(2,34)13-18-40(35,36)33-16-9-20(10-17-33)21-7-8-24-26(19-21)39-28(31-24)37-22-11-14-32(15-12-22)27-30-23-5-3-4-6-25(23)38-27;33-17-3-4-18-39(34,35)32-15-9-20(10-16-32)21-7-8-24-26(19-21)38-28(30-24)36-22-11-13-31(14-12-22)27-29-23-5-1-2-6-25(23)37-27;32-16-3-17-38(33,34)31-14-8-19(9-15-31)20-6-7-23-25(18-20)37-27(29-23)35-21-10-12-30(13-11-21)26-28-22-4-1-2-5-24(22)36-26/h3-4,6-10,20,23,35H,5,11-19H2,1-2H3;3-9,19,22,34H,10-18H2,1-2H3;1-2,5-9,19,22,33H,3-4,10-18H2;1-2,4-8,18,21,32H,3,9-17H2
InChIKeySDOHWPPCRAPQSP-UHFFFAOYSA-N
XLogP21.36
TPSA383.44 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds34
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002367.21
LogP ≤ 521.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
The IUPAC name of 4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol (CID 160804935) is 4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol.
What is the SMILES notation for 4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
The canonical SMILES for 4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol is CC(C)(O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5nc6ccccc6s5)CC4)sc3c2)CC1.CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5nc6ccccc6s5)CC4)sc3c2)CC1.O=S(=O)(CCCCO)N1CC=C(c2ccc3nc(OC4CCN(c5nc6ccccc6s5)CC4)sc3c2)CC1.O=S(=O)(CCCO)N1CC=C(c2ccc3nc(OC4CCN(c5nc6ccccc6s5)CC4)sc3c2)CC1.
What is the InChIKey of 4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
The InChIKey is SDOHWPPCRAPQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S3.C29H34N4O4S3.C28H32N4O4S3.C27H30N4O4S3/c1-30(2,35)14-5-19-41(36,37)34-17-10-21(11-18-34)22-8-9-25-27(20-22)40-29(32-25)38-23-12-15-33(16-13-23)28-31-24-6-3-4-7-26(24)39-28;1-29(2,34)13-18-40(35,36)33-16-9-20(10-17-33)21-7-8-24-26(19-21)39-28(31-24)37-22-11-14-32(15-12-22)27-30-23-5-3-4-6-25(23)38-27;33-17-3-4-18-39(34,35)32-15-9-20(10-16-32)21-7-8-24-26(19-21)38-28(30-24)36-22-11-13-31(14-12-22)27-29-23-5-1-2-6-25(23)37-27;32-16-3-17-38(33,34)31-14-8-19(9-15-31)20-6-7-23-25(18-20)37-27(29-23)35-21-10-12-30(13-11-21)26-28-22-4-1-2-5-24(22)36-26/h3-4,6-10,20,23,35H,5,11-19H2,1-2H3;3-9,19,22,34H,10-18H2,1-2H3;1-2,5-9,19,22,33H,3-4,10-18H2;1-2,4-8,18,21,32H,3,9-17H2.
What are the key properties of 4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol has a molecular weight of 2367.21 g/mol, XLogP of 21.36, 34 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol is sourced from PubChem (CID 160804935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).