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

C18H26FN3O3S — CID 89095198

IUPAC(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@]1(CC2CCOCC2)C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H26FN3O3S/c1-17(14-9-13(20)3-4-15(14)19)11-26(23,24)18(2,16(21)22-17)10-12-5-7-25-8-6-12/h3-4,9,12H,5-8,10-11,20H2,1-2H3,(H2,21,22)/t17-,18-/m0/s1
InChIKeyFQSWXNKSCZCYBW-ROUUACIJSA-N
MW383.49 g/mol
LogP1.98
Rot. Bonds3

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

(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095198) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095198
Molecular FormulaC18H26FN3O3S
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Name(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@]1(CC2CCOCC2)C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H26FN3O3S/c1-17(14-9-13(20)3-4-15(14)19)11-26(23,24)18(2,16(21)22-17)10-12-5-7-25-8-6-12/h3-4,9,12H,5-8,10-11,20H2,1-2H3,(H2,21,22)/t17-,18-/m0/s1
InChIKeyFQSWXNKSCZCYBW-ROUUACIJSA-N
XLogP1.98
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US9499502, Table A: Entry 50
CID 89095194
US9499502, Table A: Entry 2
CID 86715778
(2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715887
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide
CID 89094880
US9499502, Table A: Entry 60
CID 89095147
US9499502, Table A: Entry 13
CID 89095188
US9499502, Table A: Entry 47
CID 89095196
US9499502, Table A: Entry 28
CID 89095212
US9499502, Table A: Entry 27
CID 89095214
US9499502, Table A: Entry 35
CID 89095222
US9499502, Table A: Entry 39
CID 89095224
US9499502, Table A: Entry 68
CID 89095303

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095198) is (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@]1(CC2CCOCC2)C(N)=N[C@](C)(c2cc(N)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is FQSWXNKSCZCYBW-ROUUACIJSA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-17(14-9-13(20)3-4-15(14)19)11-26(23,24)18(2,16(21)22-17)10-12-5-7-25-8-6-12/h3-4,9,12H,5-8,10-11,20H2,1-2H3,(H2,21,22)/t17-,18-/m0/s1.
What are the key properties of (3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-3-(5-amino-2-fluorophenyl)-3,6-dimethyl-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 383.49 g/mol, XLogP of 1.98, 3 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-6-(oxan-4-ylmethyl)-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).