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

C21H27N5OS — CID 160999318

IUPAC1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone
SMILESCC1(c2cccc(CC(=O)c3cnc(CCCCN)cn3)c2)CCSC(N)=N1
InChIInChI=1S/C21H27N5OS/c1-21(8-10-28-20(23)26-21)16-6-4-5-15(11-16)12-19(27)18-14-24-17(13-25-18)7-2-3-9-22/h4-6,11,13-14H,2-3,7-10,12,22H2,1H3,(H2,23,26)
InChIKeyTVQRCDJNNBPGHT-UHFFFAOYSA-N
MW397.55 g/mol
LogP2.85
Rot. Bonds8

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

1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone (PubChem CID 160999318) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone
PubChem CID160999318
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone
SMILESCC1(c2cccc(CC(=O)c3cnc(CCCCN)cn3)c2)CCSC(N)=N1
InChIInChI=1S/C21H27N5OS/c1-21(8-10-28-20(23)26-21)16-6-4-5-15(11-16)12-19(27)18-14-24-17(13-25-18)7-2-3-9-22/h4-6,11,13-14H,2-3,7-10,12,22H2,1H3,(H2,23,26)
InChIKeyTVQRCDJNNBPGHT-UHFFFAOYSA-N
XLogP2.85
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
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-ethylpyrazine-2-carboxamide
CID 59250509
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
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]-5-butylpyridine-2-carboxamide
CID 71083474
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-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]methyl]-4-methylbenzamide;hydrochloride
CID 162310803
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-phenylmethoxypyrazine-2-carboxamide
CID 59250975

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone?
The IUPAC name of 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) is 1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone is CC1(c2cccc(CC(=O)c3cnc(CCCCN)cn3)c2)CCSC(N)=N1.
What is the InChIKey of 1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone?
The InChIKey is TVQRCDJNNBPGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-21(8-10-28-20(23)26-21)16-6-4-5-15(11-16)12-19(27)18-14-24-17(13-25-18)7-2-3-9-22/h4-6,11,13-14H,2-3,7-10,12,22H2,1H3,(H2,23,26).
What are the key properties of 1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone?
1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone has a molecular weight of 397.55 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone is sourced from PubChem (CID 160999318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).