4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one

C20H18F3N5O3S — CID 58397419

IUPAC4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one
SMILESCOCCCC(=O)c1cnc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C20H18F3N5O3S/c1-28-17-14(8-11(10-24-17)15(29)4-3-7-30-2)25-18(28)27-19-26-13-6-5-12(9-16(13)32-19)31-20(21,22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,25,26,27)
InChIKeyXZHMPOBEUBYBLR-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.83
Rot. Bonds8

About 4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one

4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one (PubChem CID 58397419) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one
PubChem CID58397419
Molecular FormulaC20H18F3N5O3S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Name4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one
SMILESCOCCCC(=O)c1cnc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C20H18F3N5O3S/c1-28-17-14(8-11(10-24-17)15(29)4-3-7-30-2)25-18(28)27-19-26-13-6-5-12(9-16(13)32-19)31-20(21,22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,25,26,27)
InChIKeyXZHMPOBEUBYBLR-UHFFFAOYSA-N
XLogP4.83
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one?
The IUPAC name of 4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one (CID 58397419) is 4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one.
What is the SMILES notation for 4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one?
The canonical SMILES for 4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one is COCCCC(=O)c1cnc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of 4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one?
The InChIKey is XZHMPOBEUBYBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3S/c1-28-17-14(8-11(10-24-17)15(29)4-3-7-30-2)25-18(28)27-19-26-13-6-5-12(9-16(13)32-19)31-20(21,22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,25,26,27).
What are the key properties of 4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one?
4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one has a molecular weight of 465.46 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one is sourced from PubChem (CID 58397419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).