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

C22H28N4OS — CID 147418935

IUPAC2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone
SMILESCCCCCc1cnc(C(=O)Cc2cccc(C3(C)CCSC(N)=N3)c2)cn1
InChIInChI=1S/C22H28N4OS/c1-3-4-5-9-18-14-25-19(15-24-18)20(27)13-16-7-6-8-17(12-16)22(2)10-11-28-21(23)26-22/h6-8,12,14-15H,3-5,9-11,13H2,1-2H3,(H2,23,26)
InChIKeyDSBWRRIFSJRMCC-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.30
Rot. Bonds8

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

2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone (PubChem CID 147418935) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone
PubChem CID147418935
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone
SMILESCCCCCc1cnc(C(=O)Cc2cccc(C3(C)CCSC(N)=N3)c2)cn1
InChIInChI=1S/C22H28N4OS/c1-3-4-5-9-18-14-25-19(15-24-18)20(27)13-16-7-6-8-17(12-16)22(2)10-11-28-21(23)26-22/h6-8,12,14-15H,3-5,9-11,13H2,1-2H3,(H2,23,26)
InChIKeyDSBWRRIFSJRMCC-UHFFFAOYSA-N
XLogP4.30
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 161160531
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
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-5-butylpyridine-2-carboxamide
CID 71083474
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-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-butyl-2-pyridinyl)ethanone
CID 58155297
N-[[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]methyl]-4-methylbenzamide;hydrochloride
CID 162310803
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-(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-phenylmethoxypyrazine-2-carboxamide
CID 59250975
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-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(5-methylthiophen-2-yl)ethanone
CID 158893296

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone?
The IUPAC name of 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone (CID 147418935) is 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone is CCCCCc1cnc(C(=O)Cc2cccc(C3(C)CCSC(N)=N3)c2)cn1.
What is the InChIKey of 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone?
The InChIKey is DSBWRRIFSJRMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-3-4-5-9-18-14-25-19(15-24-18)20(27)13-16-7-6-8-17(12-16)22(2)10-11-28-21(23)26-22/h6-8,12,14-15H,3-5,9-11,13H2,1-2H3,(H2,23,26).
What are the key properties of 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone?
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone has a molecular weight of 396.56 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone is sourced from PubChem (CID 147418935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).