1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone

C21H22N8O2S — CID 122197778

IUPAC1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
SMILES[C-]#[N+]c1scc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)c1C
InChIInChI=1S/C21H22N8O2S/c1-14-18(12-32-21(14)22-2)19-10-27-5-6-28(9-17(27)11-31-19)20(30)7-15-3-4-16(8-23-15)29-13-24-25-26-29/h3-4,8,12-13,17,19H,5-7,9-11H2,1H3/t17-,19-/m0/s1
InChIKeyNNOQFAQPTXLMRT-HKUYNNGSSA-N
MW450.53 g/mol
LogP1.80
Rot. Bonds4

About 1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone

1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone (PubChem CID 122197778) has the molecular formula C21H22N8O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
PubChem CID122197778
Molecular FormulaC21H22N8O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
SMILES[C-]#[N+]c1scc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)c1C
InChIInChI=1S/C21H22N8O2S/c1-14-18(12-32-21(14)22-2)19-10-27-5-6-28(9-17(27)11-31-19)20(30)7-15-3-4-16(8-23-15)29-13-24-25-26-29/h3-4,8,12-13,17,19H,5-7,9-11H2,1H3/t17-,19-/m0/s1
InChIKeyNNOQFAQPTXLMRT-HKUYNNGSSA-N
XLogP1.80
TPSA93.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone (CID 122197778) is 1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone is [C-]#[N+]c1scc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)c1C.
What is the InChIKey of 1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone?
The InChIKey is NNOQFAQPTXLMRT-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H22N8O2S/c1-14-18(12-32-21(14)22-2)19-10-27-5-6-28(9-17(27)11-31-19)20(30)7-15-3-4-16(8-23-15)29-13-24-25-26-29/h3-4,8,12-13,17,19H,5-7,9-11H2,1H3/t17-,19-/m0/s1.
What are the key properties of 1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone?
1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone has a molecular weight of 450.53 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 122197778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).