5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)

C164H135F7N20O6S6 — CID 161012524

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol) (PubChem CID 161012524) has the molecular formula C164H135F7N20O6S6 and a molecular weight of 2807.41 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol).

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)
• PubChem CID: 161012524
• Molecular Formula: C164H135F7N20O6S6
• Molecular Weight: 2807.41 g/mol
• Exact Mass: 2804.91
• IUPAC Name: 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)
• SMILES: Cc1cc(-c2ncc(NCc3ccc(N4CCN(C)CC4)cc3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncc(NCc3ccc(O)c(F)c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncc(NCc3ccc(O)c(O)c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O.Cc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O.Cc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O
• InChI: InChI=1S/C31H30FN5S.3C27H22FN3OS.C26H19F2N3OS.C26H20FN3O2S/c1-21-15-24(5-9-28(21)32)31-27(23-6-10-29-30(16-23)38-20-35-29)17-25(19-34-31)33-18-22-3-7-26(8-4-22)37-13-11-36(2)12-14-37;3*1-16-10-20(4-6-23(16)28)27-22(19-5-7-24-26(11-19)33-15-31-24)12-21(14-30-27)29-13-18-3-8-25(32)17(2)9-18;1-15-8-18(3-5-21(15)27)26-20(17-4-6-23-25(10-17)33-14-31-23)11-19(13-30-26)29-12-16-2-7-24(32)22(28)9-16;1-15-8-18(3-5-21(15)27)26-20(17-4-6-22-25(10-17)33-14-30-22)11-19(13-29-26)28-12-16-2-7-23(31)24(32)9-16/h3-10,15-17,19-20,33H,11-14,18H2,1-2H3;3*3-12,14-15,29,32H,13H2,1-2H3;2-11,13-14,29,32H,12H2,1H3;2-11,13-14,28,31-32H,12H2,1H3
• InChIKey: TXHVNUQRNCGIRU-UHFFFAOYSA-N
• XLogP: 41.56
• TPSA: 354.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2807.41
LogP ≤ 5	41.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)?

The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol) (CID 161012524) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol).

What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)?

The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol) is Cc1cc(-c2ncc(NCc3ccc(N4CCN(C)CC4)cc3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncc(NCc3ccc(O)c(F)c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncc(NCc3ccc(O)c(O)c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O.Cc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O.Cc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O.

What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)?

The InChIKey is TXHVNUQRNCGIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5S.3C27H22FN3OS.C26H19F2N3OS.C26H20FN3O2S/c1-21-15-24(5-9-28(21)32)31-27(23-6-10-29-30(16-23)38-20-35-29)17-25(19-34-31)33-18-22-3-7-26(8-4-22)37-13-11-36(2)12-14-37;3*1-16-10-20(4-6-23(16)28)27-22(19-5-7-24-26(11-19)33-15-31-24)12-21(14-30-27)29-13-18-3-8-25(32)17(2)9-18;1-15-8-18(3-5-21(15)27)26-20(17-4-6-23-25(10-17)33-14-31-23)11-19(13-30-26)29-12-16-2-7-24(32)22(28)9-16;1-15-8-18(3-5-21(15)27)26-20(17-4-6-22-25(10-17)33-14-30-22)11-19(13-29-26)28-12-16-2-7-23(31)24(32)9-16/h3-10,15-17,19-20,33H,11-14,18H2,1-2H3;3*3-12,14-15,29,32H,13H2,1-2H3;2-11,13-14,29,32H,12H2,1H3;2-11,13-14,28,31-32H,12H2,1H3.

What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol)?

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol) has a molecular weight of 2807.41 g/mol, XLogP of 41.56, 31 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-fluorophenol;tris(4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol) is sourced from PubChem (CID 161012524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).