(3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C19H22FN3O3S — CID 89095278

IUPAC(3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1cncc(-c2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)c1
InChIInChI=1S/C19H22FN3O3S/c1-18(2)17(21)23-19(3,11-27(18,24)25)15-8-12(5-6-16(15)20)13-7-14(26-4)10-22-9-13/h5-10H,11H2,1-4H3,(H2,21,23)/t19-/m0/s1
InChIKeyLVTWJRPOBUYKMS-IBGZPJMESA-N
MW391.47 g/mol
LogP2.68
Rot. Bonds3

About (3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095278) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is (3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095278
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name(3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1cncc(-c2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)c1
InChIInChI=1S/C19H22FN3O3S/c1-18(2)17(21)23-19(3,11-27(18,24)25)15-8-12(5-6-16(15)20)13-7-14(26-4)10-22-9-13/h5-10H,11H2,1-4H3,(H2,21,23)/t19-/m0/s1
InChIKeyLVTWJRPOBUYKMS-IBGZPJMESA-N
XLogP2.68
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095278) is (3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is COc1cncc(-c2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)c1.
What is the InChIKey of (3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is LVTWJRPOBUYKMS-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-18(2)17(21)23-19(3,11-27(18,24)25)15-8-12(5-6-16(15)20)13-7-14(26-4)10-22-9-13/h5-10H,11H2,1-4H3,(H2,21,23)/t19-/m0/s1.
What are the key properties of (3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 391.47 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).