(3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine

C21H25FN2O3S — CID 162066732

IUPAC(3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine
SMILESCc1ccc(F)c([C@]2(COCc3ccccc3)CS(=O)(=O)C(C)(C)C(N)=N2)c1
InChIInChI=1S/C21H25FN2O3S/c1-15-9-10-18(22)17(11-15)21(13-27-12-16-7-5-4-6-8-16)14-28(25,26)20(2,3)19(23)24-21/h4-11H,12-14H2,1-3H3,(H2,23,24)/t21-/m0/s1
InChIKeyXQZNOOKYSGNCNE-NRFANRHFSA-N
MW404.51 g/mol
LogP3.11
Rot. Bonds5

About (3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine

(3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine (PubChem CID 162066732) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine
PubChem CID162066732
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name(3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine
SMILESCc1ccc(F)c([C@]2(COCc3ccccc3)CS(=O)(=O)C(C)(C)C(N)=N2)c1
InChIInChI=1S/C21H25FN2O3S/c1-15-9-10-18(22)17(11-15)21(13-27-12-16-7-5-4-6-8-16)14-28(25,26)20(2,3)19(23)24-21/h4-11H,12-14H2,1-3H3,(H2,23,24)/t21-/m0/s1
InChIKeyXQZNOOKYSGNCNE-NRFANRHFSA-N
XLogP3.11
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine with MolForge

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Related Compounds

(3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide
CID 118553329
3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118554519
(3S)-3-(fluoromethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86728108
(3R)-3-(5-bromo-2-fluorophenyl)-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86728107
benzyl N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]carbamate
CID 51351978
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
2-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158136189
3-[5-[2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125899
(3R)-3-[2-fluoro-5-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 160863328
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-methyloxetan-3-yl)ethanone
CID 149347021
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(1,2-oxazol-5-yl)ethanone
CID 159205333
1,1,3,3,5-pentamethyl-2-phenylmethoxyisoindole
CID 143568372

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine (CID 162066732) is (3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine is Cc1ccc(F)c([C@]2(COCc3ccccc3)CS(=O)(=O)C(C)(C)C(N)=N2)c1.
What is the InChIKey of (3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine?
The InChIKey is XQZNOOKYSGNCNE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-15-9-10-18(22)17(11-15)21(13-27-12-16-7-5-4-6-8-16)14-28(25,26)20(2,3)19(23)24-21/h4-11H,12-14H2,1-3H3,(H2,23,24)/t21-/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine?
(3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine has a molecular weight of 404.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-5-methylphenyl)-6,6-dimethyl-1,1-dioxo-3-(phenylmethoxymethyl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 162066732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).