(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine

C17H19FN4O2S — CID 89095252

IUPAC(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(c2ccccn2)C(N)=N1
InChIInChI=1S/C17H19FN4O2S/c1-16(12-9-11(19)6-7-13(12)18)10-25(23,24)17(2,15(20)22-16)14-5-3-4-8-21-14/h3-9H,10,19H2,1-2H3,(H2,20,22)/t16-,17-/m0/s1
InChIKeySBGZFDSPMSADCQ-IRXDYDNUSA-N
MW362.43 g/mol
LogP1.72
Rot. Bonds2

About (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine

(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine (PubChem CID 89095252) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
PubChem CID89095252
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(c2ccccn2)C(N)=N1
InChIInChI=1S/C17H19FN4O2S/c1-16(12-9-11(19)6-7-13(12)18)10-25(23,24)17(2,15(20)22-16)14-5-3-4-8-21-14/h3-9H,10,19H2,1-2H3,(H2,20,22)/t16-,17-/m0/s1
InChIKeySBGZFDSPMSADCQ-IRXDYDNUSA-N
XLogP1.72
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine (CID 89095252) is (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine is C[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(c2ccccn2)C(N)=N1.
What is the InChIKey of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The InChIKey is SBGZFDSPMSADCQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c1-16(12-9-11(19)6-7-13(12)18)10-25(23,24)17(2,15(20)22-16)14-5-3-4-8-21-14/h3-9H,10,19H2,1-2H3,(H2,20,22)/t16-,17-/m0/s1.
What are the key properties of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine has a molecular weight of 362.43 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).