(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C14H17BrFN3O2S — CID 118568423

IUPAC(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(Br)cnc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1
InChIInChI=1S/C14H17BrFN3O2S/c1-13(10-5-9(15)6-18-11(10)16)7-22(20,21)14(2,8-3-4-8)12(17)19-13/h5-6,8H,3-4,7H2,1-2H3,(H2,17,19)/t13-,14-/m0/s1
InChIKeyBQQZLHAWYRZQGS-KBPBESRZSA-N
MW390.28 g/mol
LogP2.15
Rot. Bonds2

About (3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 118568423) has the molecular formula C14H17BrFN3O2S and a molecular weight of 390.28 g/mol. Its IUPAC name is (3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID118568423
Molecular FormulaC14H17BrFN3O2S
Molecular Weight390.28 g/mol
Exact Mass389.02
IUPAC Name(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(Br)cnc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1
InChIInChI=1S/C14H17BrFN3O2S/c1-13(10-5-9(15)6-18-11(10)16)7-22(20,21)14(2,8-3-4-8)12(17)19-13/h5-6,8H,3-4,7H2,1-2H3,(H2,17,19)/t13-,14-/m0/s1
InChIKeyBQQZLHAWYRZQGS-KBPBESRZSA-N
XLogP2.15
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 118568423) is (3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@@]1(c2cc(Br)cnc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1.
What is the InChIKey of (3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is BQQZLHAWYRZQGS-KBPBESRZSA-N. The full InChI is InChI=1S/C14H17BrFN3O2S/c1-13(10-5-9(15)6-18-11(10)16)7-22(20,21)14(2,8-3-4-8)12(17)19-13/h5-6,8H,3-4,7H2,1-2H3,(H2,17,19)/t13-,14-/m0/s1.
What are the key properties of (3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 390.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 118568423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).