N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide

C28H32N4O3 — CID 1167318

About N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide

N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide (PubChem CID 1167318) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide
• PubChem CID: 1167318
• Molecular Formula: C28H32N4O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.25
• IUPAC Name: N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide
• SMILES: CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cccc(C)c2)cc1
• InChI: InChI=1S/C28H32N4O3/c1-3-35-24-14-12-21(13-15-24)26(27(33)31-22-9-5-4-6-10-22)32(23-11-7-8-20(2)18-23)28(34)25-19-29-16-17-30-25/h7-8,11-19,22,26H,3-6,9-10H2,1-2H3,(H,31,33)/t26-/m0/s1
• InChIKey: MTAFXIPGZMOXNF-SANMLTNESA-N
• XLogP: 5.02
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide (CID 1167318) is N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide is CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cccc(C)c2)cc1.

What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide?

The InChIKey is MTAFXIPGZMOXNF-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N4O3/c1-3-35-24-14-12-21(13-15-24)26(27(33)31-22-9-5-4-6-10-22)32(23-11-7-8-20(2)18-23)28(34)25-19-29-16-17-30-25/h7-8,11-19,22,26H,3-6,9-10H2,1-2H3,(H,31,33)/t26-/m0/s1.

What are the key properties of N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide?

N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 1167318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).