2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone

C22H25N3O2S — CID 160511848

IUPAC2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone
SMILESC/C=C/COc1ccc(C(=O)Cc2cccc([C@]3(C)CCSC(N)=N3)c2)nc1
InChIInChI=1S/C22H25N3O2S/c1-3-4-11-27-18-8-9-19(24-15-18)20(26)14-16-6-5-7-17(13-16)22(2)10-12-28-21(23)25-22/h3-9,13,15H,10-12,14H2,1-2H3,(H2,23,25)/b4-3+/t22-/m0/s1
InChIKeyVMQOQMHMMJYGOO-SIAOZKNOSA-N
MW395.53 g/mol
LogP4.13
Rot. Bonds7

About 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone

2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone (PubChem CID 160511848) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone
PubChem CID160511848
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone
SMILESC/C=C/COc1ccc(C(=O)Cc2cccc([C@]3(C)CCSC(N)=N3)c2)nc1
InChIInChI=1S/C22H25N3O2S/c1-3-4-11-27-18-8-9-19(24-15-18)20(26)14-16-6-5-7-17(13-16)22(2)10-12-28-21(23)25-22/h3-9,13,15H,10-12,14H2,1-2H3,(H2,23,25)/b4-3+/t22-/m0/s1
InChIKeyVMQOQMHMMJYGOO-SIAOZKNOSA-N
XLogP4.13
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone with MolForge

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Related Compounds

2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 161160531
1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone
CID 160999318
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone
CID 147418935
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone
CID 159565432
1-[5-(4-aminobut-2-ynoxy)-2-pyridinyl]-2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]ethanone
CID 148827557
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-methoxyphenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58067066
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(2-amino-2-oxoethoxy)pyridine-2-carboxamide
CID 59250921
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(4-chlorobut-2-ynoxy)-2-pyridinyl]ethanone
CID 153040366
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
4-methyl-4-[3-(nitrosomethyl)phenyl]-5,6-dihydro-1,3-thiazin-2-amine
CID 90721389
N-[[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]methyl]-4-methoxybenzamide;hydrochloride
CID 162337924
2-[4-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-2-pyridinyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 159765448

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone?
The IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone (CID 160511848) is 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone?
The canonical SMILES for 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone is C/C=C/COc1ccc(C(=O)Cc2cccc([C@]3(C)CCSC(N)=N3)c2)nc1.
What is the InChIKey of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone?
The InChIKey is VMQOQMHMMJYGOO-SIAOZKNOSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-3-4-11-27-18-8-9-19(24-15-18)20(26)14-16-6-5-7-17(13-16)22(2)10-12-28-21(23)25-22/h3-9,13,15H,10-12,14H2,1-2H3,(H2,23,25)/b4-3+/t22-/m0/s1.
What are the key properties of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone?
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone has a molecular weight of 395.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone is sourced from PubChem (CID 160511848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).