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;methane

C48H52Br2F6N8O4S2 — CID 161159401

IUPAC4-[[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;methane
SMILESC.C.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
InChIInChI=1S/C23H22F3N5OS.C20H21N3O2S.C3HBr2F3O.2CH4/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;2*1H4
InChIKeyUPSNQMSFOBUEQG-UHFFFAOYSA-N
MW1142.93 g/mol
LogP15.68
Rot. Bonds13

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;methane

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;methane (PubChem CID 161159401) has the molecular formula C48H52Br2F6N8O4S2 and a molecular weight of 1142.93 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;methane.

Molecular Properties

Compound Name4-[[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;methane
PubChem CID161159401
Molecular FormulaC48H52Br2F6N8O4S2
Molecular Weight1142.93 g/mol
Exact Mass1140.18
IUPAC Name4-[[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;methane
SMILESC.C.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
InChIInChI=1S/C23H22F3N5OS.C20H21N3O2S.C3HBr2F3O.2CH4/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;2*1H4
InChIKeyUPSNQMSFOBUEQG-UHFFFAOYSA-N
XLogP15.68
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.93
LogP ≤ 515.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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;methane with MolForge

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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;methane?
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;methane (CID 161159401) 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;methane.
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;methane?
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;methane is C.C.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;methane?
The InChIKey is UPSNQMSFOBUEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5OS.C20H21N3O2S.C3HBr2F3O.2CH4/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;2*1H4.
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;methane?
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;methane has a molecular weight of 1142.93 g/mol, XLogP of 15.68, 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;methane is sourced from PubChem (CID 161159401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).