1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate

C22H30N6O3S — CID 89062498

IUPAC1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate
SMILESC=C(O/C(=N\N)c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N)N1CCCC(C)C1
InChIInChI=1S/C22H30N6O3S/c1-14(2)32(29,30)18-9-7-17(8-10-18)19-12-25-21(23)20(26-19)22(27-24)31-16(4)28-11-5-6-15(3)13-28/h7-10,12,14-15H,4-6,11,13,24H2,1-3H3,(H2,23,25)/b27-22-
InChIKeyOWFNTWPIJSJJSQ-QYQHSDTDSA-N
MW458.59 g/mol
LogP2.75
Rot. Bonds6

About 1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate

1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate (PubChem CID 89062498) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate
PubChem CID89062498
Molecular FormulaC22H30N6O3S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC Name1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate
SMILESC=C(O/C(=N\N)c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N)N1CCCC(C)C1
InChIInChI=1S/C22H30N6O3S/c1-14(2)32(29,30)18-9-7-17(8-10-18)19-12-25-21(23)20(26-19)22(27-24)31-16(4)28-11-5-6-15(3)13-28/h7-10,12,14-15H,4-6,11,13,24H2,1-3H3,(H2,23,25)/b27-22-
InChIKeyOWFNTWPIJSJJSQ-QYQHSDTDSA-N
XLogP2.75
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate?
The IUPAC name of 1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate (CID 89062498) is 1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate is C=C(O/C(=N\N)c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N)N1CCCC(C)C1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate?
The InChIKey is OWFNTWPIJSJJSQ-QYQHSDTDSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-14(2)32(29,30)18-9-7-17(8-10-18)19-12-25-21(23)20(26-19)22(27-24)31-16(4)28-11-5-6-15(3)13-28/h7-10,12,14-15H,4-6,11,13,24H2,1-3H3,(H2,23,25)/b27-22-.
What are the key properties of 1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate?
1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate has a molecular weight of 458.59 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate is sourced from PubChem (CID 89062498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).