[3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate

C26H27N7O5S — CID 175380777

About [3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate

[3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate (PubChem CID 175380777) has the molecular formula C26H27N7O5S and a molecular weight of 549.61 g/mol. Its IUPAC name is [3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate.

Molecular Properties

• Compound Name: [3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate
• PubChem CID: 175380777
• Molecular Formula: C26H27N7O5S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.18
• IUPAC Name: [3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate
• SMILES: CC/N=C(\N)Nc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3OC(N)=O)on2)cc1
• InChI: InChI=1S/C26H27N7O5S/c1-4-29-25(27)31-18-9-5-16(6-10-18)20-13-22(38-33-20)23-24(37-26(28)34)30-14-21(32-23)17-7-11-19(12-8-17)39(35,36)15(2)3/h5-15H,4H2,1-3H3,(H2,28,34)(H3,27,29,31)
• InChIKey: XZWIQADPGFBCTA-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 188.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate?

The IUPAC name of [3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate (CID 175380777) is [3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate.

What is the SMILES notation for [3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate?

The canonical SMILES for [3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate is CC/N=C(\N)Nc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3OC(N)=O)on2)cc1.

What is the InChIKey of [3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate?

The InChIKey is XZWIQADPGFBCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5S/c1-4-29-25(27)31-18-9-5-16(6-10-18)20-13-22(38-33-20)23-24(37-26(28)34)30-14-21(32-23)17-7-11-19(12-8-17)39(35,36)15(2)3/h5-15H,4H2,1-3H3,(H2,28,34)(H3,27,29,31).

What are the key properties of [3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate?

[3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate has a molecular weight of 549.61 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate is sourced from PubChem (CID 175380777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).