(5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

C17H17FN6O3S — CID 158419902

IUPAC(5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2cc(-c3nnc(-c4cnco4)o3)ccc2F)N=C(N)N1C
InChIInChI=1S/C17H17FN6O3S/c1-17(8-28(3,25)24(2)16(19)21-17)11-6-10(4-5-12(11)18)14-22-23-15(27-14)13-7-20-9-26-13/h4-7,9H,3,8H2,1-2H3,(H2,19,21)/t17-,28?/m0/s1
InChIKeyFLUBHBKDSAQDGG-FQSKIORSSA-N
MW404.43 g/mol
LogP1.64
Rot. Bonds3

About (5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 158419902) has the molecular formula C17H17FN6O3S and a molecular weight of 404.43 g/mol. Its IUPAC name is (5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID158419902
Molecular FormulaC17H17FN6O3S
Molecular Weight404.43 g/mol
Exact Mass404.11
IUPAC Name(5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2cc(-c3nnc(-c4cnco4)o3)ccc2F)N=C(N)N1C
InChIInChI=1S/C17H17FN6O3S/c1-17(8-28(3,25)24(2)16(19)21-17)11-6-10(4-5-12(11)18)14-22-23-15(27-14)13-7-20-9-26-13/h4-7,9H,3,8H2,1-2H3,(H2,19,21)/t17-,28?/m0/s1
InChIKeyFLUBHBKDSAQDGG-FQSKIORSSA-N
XLogP1.64
TPSA123.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Related Compounds

(5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158419904
(5R)-5-[2-fluoro-5-[5-(1,3-oxazol-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 160988852
(5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158456500
(5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 159847116
(5S)-5-[3-chloro-5-[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158489586
(5S)-5-[3-chloro-5-[5-(1-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158489588
(5S)-5-[3-chloro-5-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 162244481
(5S)-5-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222679
(5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 162172789
(4S,6S)-4-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90303897
(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 159196026
(5S)-5-[3-chloro-5-(5-pyrazolo[1,5-a]pyridin-7-yl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158419906

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 158419902) is (5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2cc(-c3nnc(-c4cnco4)o3)ccc2F)N=C(N)N1C.
What is the InChIKey of (5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is FLUBHBKDSAQDGG-FQSKIORSSA-N. The full InChI is InChI=1S/C17H17FN6O3S/c1-17(8-28(3,25)24(2)16(19)21-17)11-6-10(4-5-12(11)18)14-22-23-15(27-14)13-7-20-9-26-13/h4-7,9H,3,8H2,1-2H3,(H2,19,21)/t17-,28?/m0/s1.
What are the key properties of (5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 404.43 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-fluoro-5-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 158419902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).