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

C22H21ClFN3O2S — CID 153040366

IUPAC2-[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
SMILESC[C@@]1(c2cc(CC(=O)c3ccc(OCC#CCCl)cn3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C22H21ClFN3O2S/c1-22(8-11-30-21(25)27-22)17-12-15(4-6-18(17)24)13-20(28)19-7-5-16(14-26-19)29-10-3-2-9-23/h4-7,12,14H,8-11,13H2,1H3,(H2,25,27)/t22-/m0/s1
InChIKeyVFOJAGORVPGLMY-QFIPXVFZSA-N
MW445.95 g/mol
LogP3.93
Rot. Bonds6

About 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

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 (PubChem CID 153040366) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID153040366
Molecular FormulaC22H21ClFN3O2S
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC Name2-[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
SMILESC[C@@]1(c2cc(CC(=O)c3ccc(OCC#CCCl)cn3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C22H21ClFN3O2S/c1-22(8-11-30-21(25)27-22)17-12-15(4-6-18(17)24)13-20(28)19-7-5-16(14-26-19)29-10-3-2-9-23/h4-7,12,14H,8-11,13H2,1H3,(H2,25,27)/t22-/m0/s1
InChIKeyVFOJAGORVPGLMY-QFIPXVFZSA-N
XLogP3.93
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(cyclopropylmethoxy)pyrazin-2-yl]ethanone
CID 160733650
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone;methane
CID 161326096
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]ethanone
CID 148697918
2-[3-[(5S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 153119064
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 147832641
2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58189454
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-1-(5-chloro-2H-pyrrol-3-yl)ethanone
CID 58057464
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147803447
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(1-methylimidazol-2-yl)ethanone
CID 159079072
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-thieno[2,3-b]pyridin-2-ylethanone
CID 159118012

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(c2cc(CC(=O)c3ccc(OCC#CCCl)cn3)ccc2F)CCSC(N)=N1.
What is the InChIKey of 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?
The InChIKey is VFOJAGORVPGLMY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c1-22(8-11-30-21(25)27-22)17-12-15(4-6-18(17)24)13-20(28)19-7-5-16(14-26-19)29-10-3-2-9-23/h4-7,12,14H,8-11,13H2,1H3,(H2,25,27)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.95 g/mol, XLogP of 3.93, 6 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]-4-fluorophenyl]-1-[5-(4-chlorobut-2-ynoxy)-2-pyridinyl]ethanone is sourced from PubChem (CID 153040366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).