4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one

C46H44Br2F6N8O4S2 — CID 159035363

About 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one

4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one (PubChem CID 159035363) has the molecular formula C46H44Br2F6N8O4S2 and a molecular weight of 1110.84 g/mol. Its IUPAC name is 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one
• PubChem CID: 159035363
• Molecular Formula: C46H44Br2F6N8O4S2
• Molecular Weight: 1110.84 g/mol
• Exact Mass: 1108.12
• IUPAC Name: 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one
• SMILES: FC(F)(F)c1cnc(-c2cc(Oc3ccc4nc(NCC5CCCCC5)sc4c3)ccn2)[nH]1.O=C(C(Br)Br)C(F)(F)F.O=Cc1cc(Oc2ccc3nc(NCC4CCCCC4)sc3c2)ccn1
• InChI: InChI=1S/C23H22F3N5OS.C20H21N3O2S.C3HBr2F3O/c24-23(25,26)20-13-28-21(31-20)18-10-16(8-9-27-18)32-15-6-7-17-19(11-15)33-22(30-17)29-12-14-4-2-1-3-5-14;24-13-15-10-17(8-9-21-15)25-16-6-7-18-19(11-16)26-20(23-18)22-12-14-4-2-1-3-5-14;4-2(5)1(9)3(6,7)8/h6-11,13-14H,1-5,12H2,(H,28,31)(H,29,30);6-11,13-14H,1-5,12H2,(H,22,23);2H
• InChIKey: JVJUKDHABKPFBM-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 156.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.84
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one?

The IUPAC name of 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one (CID 159035363) is 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one.

What is the SMILES notation for 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one?

The canonical SMILES for 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one is FC(F)(F)c1cnc(-c2cc(Oc3ccc4nc(NCC5CCCCC5)sc4c3)ccn2)[nH]1.O=C(C(Br)Br)C(F)(F)F.O=Cc1cc(Oc2ccc3nc(NCC4CCCCC4)sc3c2)ccn1.

What is the InChIKey of 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one?

The InChIKey is JVJUKDHABKPFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5OS.C20H21N3O2S.C3HBr2F3O/c24-23(25,26)20-13-28-21(31-20)18-10-16(8-9-27-18)32-15-6-7-17-19(11-15)33-22(30-17)29-12-14-4-2-1-3-5-14;24-13-15-10-17(8-9-21-15)25-16-6-7-18-19(11-16)26-20(23-18)22-12-14-4-2-1-3-5-14;4-2(5)1(9)3(6,7)8/h6-11,13-14H,1-5,12H2,(H,28,31)(H,29,30);6-11,13-14H,1-5,12H2,(H,22,23);2H.

What are the key properties of 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one?

4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one has a molecular weight of 1110.84 g/mol, XLogP of 14.41, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 159035363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).