2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone

C21H27N5O3S — CID 152924752

IUPAC2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone
SMILESCOCCOc1cnc(C(=O)Cc2ccnc([C@]3(C)CC(C)(C)SC(N)=N3)c2)cn1
InChIInChI=1S/C21H27N5O3S/c1-20(2)13-21(3,26-19(22)30-20)17-10-14(5-6-23-17)9-16(27)15-11-25-18(12-24-15)29-8-7-28-4/h5-6,10-12H,7-9,13H2,1-4H3,(H2,22,26)/t21-/m0/s1
InChIKeyUJUHUHMHYFTTOG-NRFANRHFSA-N
MW429.55 g/mol
LogP2.77
Rot. Bonds8

About 2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone

2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone (PubChem CID 152924752) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone
PubChem CID152924752
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone
SMILESCOCCOc1cnc(C(=O)Cc2ccnc([C@]3(C)CC(C)(C)SC(N)=N3)c2)cn1
InChIInChI=1S/C21H27N5O3S/c1-20(2)13-21(3,26-19(22)30-20)17-10-14(5-6-23-17)9-16(27)15-11-25-18(12-24-15)29-8-7-28-4/h5-6,10-12H,7-9,13H2,1-4H3,(H2,22,26)/t21-/m0/s1
InChIKeyUJUHUHMHYFTTOG-NRFANRHFSA-N
XLogP2.77
TPSA112.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone?
The IUPAC name of 2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone (CID 152924752) is 2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone is COCCOc1cnc(C(=O)Cc2ccnc([C@]3(C)CC(C)(C)SC(N)=N3)c2)cn1.
What is the InChIKey of 2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone?
The InChIKey is UJUHUHMHYFTTOG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-20(2)13-21(3,26-19(22)30-20)17-10-14(5-6-23-17)9-16(27)15-11-25-18(12-24-15)29-8-7-28-4/h5-6,10-12H,7-9,13H2,1-4H3,(H2,22,26)/t21-/m0/s1.
What are the key properties of 2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone?
2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone has a molecular weight of 429.55 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-2-amino-4,6,6-trimethyl-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(2-methoxyethoxy)pyrazin-2-yl]ethanone is sourced from PubChem (CID 152924752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).