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

C21H23F2N3O3S — CID 51351844

IUPAC(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(C3(C)COC3)cc2)S1(=O)=O
InChIInChI=1S/C21H23F2N3O3S/c1-20(11-29-12-20)14-6-4-13(5-7-14)18-21(2,16-10-15(22)8-9-17(16)23)25-19(24)26(3)30(18,27)28/h4-10,18H,11-12H2,1-3H3,(H2,24,25)/t18-,21-/m1/s1
InChIKeySYUIMQQLUZTLQQ-WIYYLYMNSA-N
MW435.50 g/mol
LogP2.80
Rot. Bonds3

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

(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51351844) has the molecular formula C21H23F2N3O3S and a molecular weight of 435.50 g/mol. Its IUPAC name is (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID51351844
Molecular FormulaC21H23F2N3O3S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(C3(C)COC3)cc2)S1(=O)=O
InChIInChI=1S/C21H23F2N3O3S/c1-20(11-29-12-20)14-6-4-13(5-7-14)18-21(2,16-10-15(22)8-9-17(16)23)25-19(24)26(3)30(18,27)28/h4-10,18H,11-12H2,1-3H3,(H2,24,25)/t18-,21-/m1/s1
InChIKeySYUIMQQLUZTLQQ-WIYYLYMNSA-N
XLogP2.80
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US11021493, Example 110
CID 135126373
4a-(2-fluorophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine
CID 71468130
(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine
CID 51039261
(5R,6R)-6-(4-tert-butylphenyl)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351841
(5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351843
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1,1-difluoropropyl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351881
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351917
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351918
(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine
CID 51351954
(5R,6R)-6-(4-tert-butylphenyl)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
CID 51351955
(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
CID 51351956
(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

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 51351844) is (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(C3(C)COC3)cc2)S1(=O)=O.
What is the InChIKey of (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is SYUIMQQLUZTLQQ-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H23F2N3O3S/c1-20(11-29-12-20)14-6-4-13(5-7-14)18-21(2,16-10-15(22)8-9-17(16)23)25-19(24)26(3)30(18,27)28/h4-10,18H,11-12H2,1-3H3,(H2,24,25)/t18-,21-/m1/s1.
What are the key properties of (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 435.50 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51351844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).