(1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine

C21H22FN5O3S — CID 134301665

IUPAC(1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine
SMILESCOc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C[S@@](=O)C(C)(C)C(N)=N4)c3)on2)nc1
InChIInChI=1S/C21H22FN5O3S/c1-20(2)19(23)26-21(3,11-31(20)28)14-7-12(5-6-15(14)22)17-8-16(27-30-17)18-24-9-13(29-4)10-25-18/h5-10H,11H2,1-4H3,(H2,23,26)/t21-,31+/m0/s1
InChIKeyDHHAZEPCAMHKLR-JCOAXYOVSA-N
MW443.50 g/mol
LogP3.06
Rot. Bonds4

About (1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine

(1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine (PubChem CID 134301665) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is (1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine
PubChem CID134301665
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name(1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine
SMILESCOc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C[S@@](=O)C(C)(C)C(N)=N4)c3)on2)nc1
InChIInChI=1S/C21H22FN5O3S/c1-20(2)19(23)26-21(3,11-31(20)28)14-7-12(5-6-15(14)22)17-8-16(27-30-17)18-24-9-13(29-4)10-25-18/h5-10H,11H2,1-4H3,(H2,23,26)/t21-,31+/m0/s1
InChIKeyDHHAZEPCAMHKLR-JCOAXYOVSA-N
XLogP3.06
TPSA116.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine (CID 134301665) is (1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine is COc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C[S@@](=O)C(C)(C)C(N)=N4)c3)on2)nc1.
What is the InChIKey of (1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine?
The InChIKey is DHHAZEPCAMHKLR-JCOAXYOVSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-20(2)19(23)26-21(3,11-31(20)28)14-7-12(5-6-15(14)22)17-8-16(27-30-17)18-24-9-13(29-4)10-25-18/h5-10H,11H2,1-4H3,(H2,23,26)/t21-,31+/m0/s1.
What are the key properties of (1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine?
(1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine has a molecular weight of 443.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 134301665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).