(5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine

C21H23FN6OS — CID 138459359

IUPAC(5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine
SMILESCCCN1SC[C@@](C)(c2cc(-c3cc(-c4ncc(C)cn4)no3)ccc2F)N=C1N
InChIInChI=1S/C21H23FN6OS/c1-4-7-28-20(23)26-21(3,12-30-28)15-8-14(5-6-16(15)22)18-9-17(27-29-18)19-24-10-13(2)11-25-19/h5-6,8-11H,4,7,12H2,1-3H3,(H2,23,26)/t21-/m0/s1
InChIKeyUHXLTBVZXDPYDV-NRFANRHFSA-N
MW426.52 g/mol
LogP4.15
Rot. Bonds5

About (5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine (PubChem CID 138459359) has the molecular formula C21H23FN6OS and a molecular weight of 426.52 g/mol. Its IUPAC name is (5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine
PubChem CID138459359
Molecular FormulaC21H23FN6OS
Molecular Weight426.52 g/mol
Exact Mass426.16
IUPAC Name(5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine
SMILESCCCN1SC[C@@](C)(c2cc(-c3cc(-c4ncc(C)cn4)no3)ccc2F)N=C1N
InChIInChI=1S/C21H23FN6OS/c1-4-7-28-20(23)26-21(3,12-30-28)15-8-14(5-6-16(15)22)18-9-17(27-29-18)19-24-10-13(2)11-25-19/h5-6,8-11H,4,7,12H2,1-3H3,(H2,23,26)/t21-/m0/s1
InChIKeyUHXLTBVZXDPYDV-NRFANRHFSA-N
XLogP4.15
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine (CID 138459359) is (5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine is CCCN1SC[C@@](C)(c2cc(-c3cc(-c4ncc(C)cn4)no3)ccc2F)N=C1N.
What is the InChIKey of (5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is UHXLTBVZXDPYDV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23FN6OS/c1-4-7-28-20(23)26-21(3,12-30-28)15-8-14(5-6-16(15)22)18-9-17(27-29-18)19-24-10-13(2)11-25-19/h5-6,8-11H,4,7,12H2,1-3H3,(H2,23,26)/t21-/m0/s1.
What are the key properties of (5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[2-fluoro-5-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 426.52 g/mol, XLogP of 4.15, 5 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-[3-(5-methylpyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-5-methyl-2-propyl-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 138459359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).