(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

C23H29F2N3O3S — CID 51351917

IUPAC(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
SMILESCCOCC(C)(C)c1ccc([C@@H]2[C@@](C)(c3cc(F)ccc3F)N=C(N)N(C)S2(=O)=O)cc1
InChIInChI=1S/C23H29F2N3O3S/c1-6-31-14-22(2,3)16-9-7-15(8-10-16)20-23(4,18-13-17(24)11-12-19(18)25)27-21(26)28(5)32(20,29)30/h7-13,20H,6,14H2,1-5H3,(H2,26,27)/t20-,23-/m1/s1
InChIKeyBFQKAWBJSHUCQR-NFBKMPQASA-N
MW465.57 g/mol
LogP3.83
Rot. Bonds6

About (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

(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 (PubChem CID 51351917) has the molecular formula C23H29F2N3O3S and a molecular weight of 465.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51351917
Molecular FormulaC23H29F2N3O3S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Name(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
SMILESCCOCC(C)(C)c1ccc([C@@H]2[C@@](C)(c3cc(F)ccc3F)N=C(N)N(C)S2(=O)=O)cc1
InChIInChI=1S/C23H29F2N3O3S/c1-6-31-14-22(2,3)16-9-7-15(8-10-16)20-23(4,18-13-17(24)11-12-19(18)25)27-21(26)28(5)32(20,29)30/h7-13,20H,6,14H2,1-5H3,(H2,26,27)/t20-,23-/m1/s1
InChIKeyBFQKAWBJSHUCQR-NFBKMPQASA-N
XLogP3.83
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(5R,6R)-5-(2,4-difluorophenyl)-6-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352469
(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
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]-2,2-dimethylpropan-1-one
CID 51351916
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 51351919
(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine
CID 51352473
(5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
CID 51352080
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388226
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
CID 52933375
(5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine
CID 66581203
(5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
CID 51352287
(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388920
(4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
CID 70138330

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOCC(C)(C)c1ccc([C@@H]2[C@@](C)(c3cc(F)ccc3F)N=C(N)N(C)S2(=O)=O)cc1.
What is the InChIKey of (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?
The InChIKey is BFQKAWBJSHUCQR-NFBKMPQASA-N. The full InChI is InChI=1S/C23H29F2N3O3S/c1-6-31-14-22(2,3)16-9-7-15(8-10-16)20-23(4,18-13-17(24)11-12-19(18)25)27-21(26)28(5)32(20,29)30/h7-13,20H,6,14H2,1-5H3,(H2,26,27)/t20-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.57 g/mol, XLogP of 3.83, 6 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)-6-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51351917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).