2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile

C22H19F3N4O3S — CID 169122883

IUPAC2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile
SMILESCc1nc2c(N3CCC4(CC3)Cc3cc(OC(F)(F)F)ccc3O4)c(C#N)c(=O)n(C)c2s1
InChIInChI=1S/C22H19F3N4O3S/c1-12-27-17-18(15(11-26)19(30)28(2)20(17)33-12)29-7-5-21(6-8-29)10-13-9-14(31-22(23,24)25)3-4-16(13)32-21/h3-4,9H,5-8,10H2,1-2H3
InChIKeyILTMZRFMHWLUNF-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.05
Rot. Bonds2

About 2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile

2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile (PubChem CID 169122883) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is 2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile
PubChem CID169122883
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC Name2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile
SMILESCc1nc2c(N3CCC4(CC3)Cc3cc(OC(F)(F)F)ccc3O4)c(C#N)c(=O)n(C)c2s1
InChIInChI=1S/C22H19F3N4O3S/c1-12-27-17-18(15(11-26)19(30)28(2)20(17)33-12)29-7-5-21(6-8-29)10-13-9-14(31-22(23,24)25)3-4-16(13)32-21/h3-4,9H,5-8,10H2,1-2H3
InChIKeyILTMZRFMHWLUNF-UHFFFAOYSA-N
XLogP4.05
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?
The IUPAC name of 2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile (CID 169122883) is 2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?
The canonical SMILES for 2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile is Cc1nc2c(N3CCC4(CC3)Cc3cc(OC(F)(F)F)ccc3O4)c(C#N)c(=O)n(C)c2s1.
What is the InChIKey of 2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?
The InChIKey is ILTMZRFMHWLUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c1-12-27-17-18(15(11-26)19(30)28(2)20(17)33-12)29-7-5-21(6-8-29)10-13-9-14(31-22(23,24)25)3-4-16(13)32-21/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?
2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile has a molecular weight of 476.48 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-oxo-7-[5-(trifluoromethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile is sourced from PubChem (CID 169122883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).