N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C28H28F3N3O2S — CID 145332954

IUPACN-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCSCC1Cc2ccc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC12
InChIInChI=1S/C28H28F3N3O2S/c1-17-24(13-23(14-32-17)33-27(35)20-4-3-5-22(11-20)28(29,30)31)18-6-7-19-10-21(16-37-2)26-15-36-9-8-34(26)25(19)12-18/h3-7,11-14,21,26H,8-10,15-16H2,1-2H3,(H,33,35)
InChIKeyJJLLRMOPTMEHRK-UHFFFAOYSA-N
MW527.61 g/mol
LogP6.07
Rot. Bonds5

About N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 145332954) has the molecular formula C28H28F3N3O2S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID145332954
Molecular FormulaC28H28F3N3O2S
Molecular Weight527.61 g/mol
Exact Mass527.19
IUPAC NameN-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCSCC1Cc2ccc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC12
InChIInChI=1S/C28H28F3N3O2S/c1-17-24(13-23(14-32-17)33-27(35)20-4-3-5-22(11-20)28(29,30)31)18-6-7-19-10-21(16-37-2)26-15-36-9-8-34(26)25(19)12-18/h3-7,11-14,21,26H,8-10,15-16H2,1-2H3,(H,33,35)
InChIKeyJJLLRMOPTMEHRK-UHFFFAOYSA-N
XLogP6.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
CID 129272040
N-[5-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271912
N-[5-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(1,1-difluoroethyl)benzamide
CID 129271691
N-[5-[(5aS,7R)-7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271973
N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen
CID 145332987
N-[5-[(4aS,5S)-5,7-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271690
N-[5-[(4aS,5R)-5,7-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272280
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-[3-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271936
N-[5-(9-ethyl-8-oxo-14-oxa-1,6,9-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272369
N-[4-methyl-3-[5-(nitrosomethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 166656262
N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90464871

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 145332954) is N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is CSCC1Cc2ccc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC12.
What is the InChIKey of N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JJLLRMOPTMEHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O2S/c1-17-24(13-23(14-32-17)33-27(35)20-4-3-5-22(11-20)28(29,30)31)18-6-7-19-10-21(16-37-2)26-15-36-9-8-34(26)25(19)12-18/h3-7,11-14,21,26H,8-10,15-16H2,1-2H3,(H,33,35).
What are the key properties of N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 527.61 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 145332954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).