(3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

C21H22F2N4O2S2 — CID 162225847

IUPAC(3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cc(-c4nnc(C)o4)ccc3F)cc2F)N=C(N)C1(C)C
InChIInChI=1S/C21H22F2N4O2S2/c1-11-26-27-18(29-11)12-6-7-14(22)13(8-12)16-9-15(23)17(30-16)21(4)10-31(5,28)20(2,3)19(24)25-21/h6-9H,5,10H2,1-4H3,(H2,24,25)/t21-,31?/m0/s1
InChIKeyKMPXQAXCXUANDA-FEAGIOCNSA-N
MW464.56 g/mol
LogP4.13
Rot. Bonds3

About (3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

(3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (PubChem CID 162225847) has the molecular formula C21H22F2N4O2S2 and a molecular weight of 464.56 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
PubChem CID162225847
Molecular FormulaC21H22F2N4O2S2
Molecular Weight464.56 g/mol
Exact Mass464.12
IUPAC Name(3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cc(-c4nnc(C)o4)ccc3F)cc2F)N=C(N)C1(C)C
InChIInChI=1S/C21H22F2N4O2S2/c1-11-26-27-18(29-11)12-6-7-14(22)13(8-12)16-9-15(23)17(30-16)21(4)10-31(5,28)20(2,3)19(24)25-21/h6-9H,5,10H2,1-4H3,(H2,24,25)/t21-,31?/m0/s1
InChIKeyKMPXQAXCXUANDA-FEAGIOCNSA-N
XLogP4.13
TPSA94.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (CID 162225847) is (3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is C=S1(=O)C[C@@](C)(c2sc(-c3cc(-c4nnc(C)o4)ccc3F)cc2F)N=C(N)C1(C)C.
What is the InChIKey of (3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The InChIKey is KMPXQAXCXUANDA-FEAGIOCNSA-N. The full InChI is InChI=1S/C21H22F2N4O2S2/c1-11-26-27-18(29-11)12-6-7-14(22)13(8-12)16-9-15(23)17(30-16)21(4)10-31(5,28)20(2,3)19(24)25-21/h6-9H,5,10H2,1-4H3,(H2,24,25)/t21-,31?/m0/s1.
What are the key properties of (3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine has a molecular weight of 464.56 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 162225847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).