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

C20H20N4O2S — CID 161160531

IUPAC2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIInChI=1S/C20H20N4O2S/c1-3-8-26-18-13-22-16(12-23-18)17(25)11-14-5-4-6-15(10-14)20(2)7-9-27-19(21)24-20/h1,4-6,10,12-13H,7-9,11H2,2H3,(H2,21,24)/t20-/m0/s1
InChIKeyVCPAIJOSIKIZMW-FQEVSTJZSA-N
MW380.47 g/mol
LogP2.58
Rot. Bonds6

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

2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (PubChem CID 161160531) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-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-prop-2-ynoxypyrazin-2-yl)ethanone
PubChem CID161160531
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIInChI=1S/C20H20N4O2S/c1-3-8-26-18-13-22-16(12-23-18)17(25)11-14-5-4-6-15(10-14)20(2)7-9-27-19(21)24-20/h1,4-6,10,12-13H,7-9,11H2,2H3,(H2,21,24)/t20-/m0/s1
InChIKeyVCPAIJOSIKIZMW-FQEVSTJZSA-N
XLogP2.58
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-pent-3-ynoxypyrazin-2-yl)ethanone
CID 159565432
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
4-methyl-4-[3-(nitrosomethyl)phenyl]-5,6-dihydro-1,3-thiazin-2-amine
CID 90721389
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 58448651
2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 157259479
2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 160693634
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-prop-2-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-prop-2-ynoxypyrazin-2-yl)ethanone (CID 161160531) is 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-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-prop-2-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-prop-2-ynoxypyrazin-2-yl)ethanone is C#CCOc1cnc(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-prop-2-ynoxypyrazin-2-yl)ethanone?
The InChIKey is VCPAIJOSIKIZMW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-8-26-18-13-22-16(12-23-18)17(25)11-14-5-4-6-15(10-14)20(2)7-9-27-19(21)24-20/h1,4-6,10,12-13H,7-9,11H2,2H3,(H2,21,24)/t20-/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-prop-2-ynoxypyrazin-2-yl)ethanone?
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone has a molecular weight of 380.47 g/mol, XLogP of 2.58, 6 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-prop-2-ynoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 161160531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).