ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide

C29H36N6O3 — CID 143235520

About ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide

ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide (PubChem CID 143235520) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide.

Molecular Properties

• Compound Name: ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide
• PubChem CID: 143235520
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide
• SMILES: CC.CC.CC.[H]/N=C1\OCCN1c1ccc(NC(=O)c2nccnc2C(=O)Nc2ccc(C#C)cc2)cc1
• InChI: InChI=1S/C23H18N6O3.3C2H6/c1-2-15-3-5-16(6-4-15)27-21(30)19-20(26-12-11-25-19)22(31)28-17-7-9-18(10-8-17)29-13-14-32-23(29)24;3*1-2/h1,3-12,24H,13-14H2,(H,27,30)(H,28,31);3*1-2H3/b24-23-
• InChIKey: SAJSFIPGXGLMGR-JJIUPYLNSA-N
• XLogP: 5.81
• TPSA: 120.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide?

The IUPAC name of ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide (CID 143235520) is ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide.

What is the SMILES notation for ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide?

The canonical SMILES for ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide is CC.CC.CC.[H]/N=C1\OCCN1c1ccc(NC(=O)c2nccnc2C(=O)Nc2ccc(C#C)cc2)cc1.

What is the InChIKey of ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide?

The InChIKey is SAJSFIPGXGLMGR-JJIUPYLNSA-N. The full InChI is InChI=1S/C23H18N6O3.3C2H6/c1-2-15-3-5-16(6-4-15)27-21(30)19-20(26-12-11-25-19)22(31)28-17-7-9-18(10-8-17)29-13-14-32-23(29)24;3*1-2/h1,3-12,24H,13-14H2,(H,27,30)(H,28,31);3*1-2H3/b24-23-;;;.

What are the key properties of ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide?

ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide has a molecular weight of 516.65 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-N-(4-ethynylphenyl)-3-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyrazine-2,3-dicarboxamide is sourced from PubChem (CID 143235520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).