(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine

C18H18F4N4O2S — CID 89095234

IUPAC(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(c2cc(C(F)(F)F)ccn2)C(N)=N1
InChIInChI=1S/C18H18F4N4O2S/c1-16(12-8-11(23)3-4-13(12)19)9-29(27,28)17(2,15(24)26-16)14-7-10(5-6-25-14)18(20,21)22/h3-8H,9,23H2,1-2H3,(H2,24,26)/t16-,17-/m0/s1
InChIKeyDUABZLBQZWECTR-IRXDYDNUSA-N
MW430.43 g/mol
LogP2.74
Rot. Bonds2

About (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine

(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine (PubChem CID 89095234) has the molecular formula C18H18F4N4O2S and a molecular weight of 430.43 g/mol. Its IUPAC name is (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine
PubChem CID89095234
Molecular FormulaC18H18F4N4O2S
Molecular Weight430.43 g/mol
Exact Mass430.11
IUPAC Name(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(c2cc(C(F)(F)F)ccn2)C(N)=N1
InChIInChI=1S/C18H18F4N4O2S/c1-16(12-8-11(23)3-4-13(12)19)9-29(27,28)17(2,15(24)26-16)14-7-10(5-6-25-14)18(20,21)22/h3-8H,9,23H2,1-2H3,(H2,24,26)/t16-,17-/m0/s1
InChIKeyDUABZLBQZWECTR-IRXDYDNUSA-N
XLogP2.74
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine (CID 89095234) is (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-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-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine is C[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)[C@@](C)(c2cc(C(F)(F)F)ccn2)C(N)=N1.
What is the InChIKey of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine?
The InChIKey is DUABZLBQZWECTR-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H18F4N4O2S/c1-16(12-8-11(23)3-4-13(12)19)9-29(27,28)17(2,15(24)26-16)14-7-10(5-6-25-14)18(20,21)22/h3-8H,9,23H2,1-2H3,(H2,24,26)/t16-,17-/m0/s1.
What are the key properties of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine?
(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine has a molecular weight of 430.43 g/mol, XLogP of 2.74, 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-[4-(trifluoromethyl)-2-pyridinyl]-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).