N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H14F3N5O2S — CID 24830292

IUPACN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ncnc2sc(NC(=O)N3CCc4cccc(C(F)(F)F)c4C3)nc12
InChIInChI=1S/C17H14F3N5O2S/c1-27-13-12-14(22-8-21-13)28-15(23-12)24-16(26)25-6-5-9-3-2-4-11(10(9)7-25)17(18,19)20/h2-4,8H,5-7H2,1H3,(H,23,24,26)
InChIKeyMZZNCGPJDUXUJG-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.70
Rot. Bonds2

About N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 24830292) has the molecular formula C17H14F3N5O2S and a molecular weight of 409.39 g/mol. Its IUPAC name is N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID24830292
Molecular FormulaC17H14F3N5O2S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC NameN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ncnc2sc(NC(=O)N3CCc4cccc(C(F)(F)F)c4C3)nc12
InChIInChI=1S/C17H14F3N5O2S/c1-27-13-12-14(22-8-21-13)28-15(23-12)24-16(26)25-6-5-9-3-2-4-11(10(9)7-25)17(18,19)20/h2-4,8H,5-7H2,1H3,(H,23,24,26)
InChIKeyMZZNCGPJDUXUJG-UHFFFAOYSA-N
XLogP3.70
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-3-(4-fluoro-3-trifluoromethyl-benzylamino)-pyrrolidine-1-carboxylic acid (7-methoxy-thiazolo[5,4-d]pyrimidin-2-yl)-amide
CID 17757330
3,4-dihydroxy-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 24829448
4-(4-fluorophenyl)-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 24829451
4-Hydroxy-4-(3-trifluoromethyl-phenyl)-piperidine-1-carboxylic acid (7-methoxy-thiazolo[5,4-d]pyrimidin-2-yl)-amide
CID 24829619
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 24829620
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 24829621
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 24829622
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide
CID 24829788
4-[(4-fluorophenyl)methyl]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide
CID 24829792
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 24829955
4-Acetylamino-4-(3-trifluoromethyl-phenyl)-piperidine-1-carboxylic acid (7-methoxy-thiazolo[5,4-d]pyrimidin-2-yl)-amide
CID 24829959
4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 24830126

Frequently Asked Questions

What is the IUPAC name of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 24830292) is N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ncnc2sc(NC(=O)N3CCc4cccc(C(F)(F)F)c4C3)nc12.
What is the InChIKey of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MZZNCGPJDUXUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S/c1-27-13-12-14(22-8-21-13)28-15(23-12)24-16(26)25-6-5-9-3-2-4-11(10(9)7-25)17(18,19)20/h2-4,8H,5-7H2,1H3,(H,23,24,26).
What are the key properties of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 24830292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).