2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone

C22H24N4O2S — CID 159565432

IUPAC2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone
SMILESCC#CCCOc1cnc(C(=O)Cc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIInChI=1S/C22H24N4O2S/c1-3-4-5-10-28-20-15-24-18(14-25-20)19(27)13-16-7-6-8-17(12-16)22(2)9-11-29-21(23)26-22/h6-8,12,14-15H,5,9-11,13H2,1-2H3,(H2,23,26)/t22-/m0/s1
InChIKeyVTFBXTHDHAFZJA-QFIPXVFZSA-N
MW408.53 g/mol
LogP3.36
Rot. Bonds7

About 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone

2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone (PubChem CID 159565432) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone
PubChem CID159565432
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone
SMILESCC#CCCOc1cnc(C(=O)Cc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIInChI=1S/C22H24N4O2S/c1-3-4-5-10-28-20-15-24-18(14-25-20)19(27)13-16-7-6-8-17(12-16)22(2)9-11-29-21(23)26-22/h6-8,12,14-15H,5,9-11,13H2,1-2H3,(H2,23,26)/t22-/m0/s1
InChIKeyVTFBXTHDHAFZJA-QFIPXVFZSA-N
XLogP3.36
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(E)-but-2-enoxy]-2-pyridinyl]ethanone
CID 160511848
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-phenylmethoxypyrazine-2-carboxamide
CID 59250975
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-(cyclopropylmethoxy)pyrazin-2-yl]ethanone
CID 160733650
2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine
CID 161376689
4-methyl-4-[3-(nitrosomethyl)phenyl]-5,6-dihydro-1,3-thiazin-2-amine
CID 90721389
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
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-methoxyphenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58067066
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

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-pent-3-ynoxypyrazin-2-yl)ethanone?
The IUPAC name of 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) is 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)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-pent-3-ynoxypyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone is CC#CCCOc1cnc(C(=O)Cc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1.
What is the InChIKey of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone?
The InChIKey is VTFBXTHDHAFZJA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-4-5-10-28-20-15-24-18(14-25-20)19(27)13-16-7-6-8-17(12-16)22(2)9-11-29-21(23)26-22/h6-8,12,14-15H,5,9-11,13H2,1-2H3,(H2,23,26)/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-pent-3-ynoxypyrazin-2-yl)ethanone?
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone has a molecular weight of 408.53 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-pent-3-ynoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 159565432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).