(5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine

C21H22F3N3O3S — CID 51351957

IUPAC(5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(F)c(F)cc2F)[C@@H](c2ccc(C3(C)COC3)cc2)S1(=O)=O
InChIInChI=1S/C21H22F3N3O3S/c1-20(10-30-11-20)13-6-4-12(5-7-13)18-21(2,26-19(25)27(3)31(18,28)29)14-8-16(23)17(24)9-15(14)22/h4-9,18H,10-11H2,1-3H3,(H2,25,26)/t18-,21-/m1/s1
InChIKeyJZGXOHSUDFIMOO-WIYYLYMNSA-N
MW453.49 g/mol
LogP2.94
Rot. Bonds3

About (5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine

(5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51351957) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is (5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
PubChem CID51351957
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name(5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(F)c(F)cc2F)[C@@H](c2ccc(C3(C)COC3)cc2)S1(=O)=O
InChIInChI=1S/C21H22F3N3O3S/c1-20(10-30-11-20)13-6-4-12(5-7-13)18-21(2,26-19(25)27(3)31(18,28)29)14-8-16(23)17(24)9-15(14)22/h4-9,18H,10-11H2,1-3H3,(H2,25,26)/t18-,21-/m1/s1
InChIKeyJZGXOHSUDFIMOO-WIYYLYMNSA-N
XLogP2.94
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine (CID 51351957) is (5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(F)c(F)cc2F)[C@@H](c2ccc(C3(C)COC3)cc2)S1(=O)=O.
What is the InChIKey of (5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is JZGXOHSUDFIMOO-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-20(10-30-11-20)13-6-4-12(5-7-13)18-21(2,26-19(25)27(3)31(18,28)29)14-8-16(23)17(24)9-15(14)22/h4-9,18H,10-11H2,1-3H3,(H2,25,26)/t18-,21-/m1/s1.
What are the key properties of (5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
(5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 453.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51351957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).