N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide

C29H27N5O4 — CID 1174493

About N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide

N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 1174493) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 1174493
• Molecular Formula: C29H27N5O4
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.21
• IUPAC Name: N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2cnccn2)c2cccc(NC(C)=O)c2)cc1
• InChI: InChI=1S/C29H27N5O4/c1-20(35)33-23-9-6-10-24(17-23)34(29(37)26-19-30-15-16-31-26)27(22-11-13-25(38-2)14-12-22)28(36)32-18-21-7-4-3-5-8-21/h3-17,19,27H,18H2,1-2H3,(H,32,36)(H,33,35)/t27-/m0/s1
• InChIKey: GDEBRHXDLHKQQC-MHZLTWQESA-N
• XLogP: 4.15
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide (CID 1174493) is N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide is COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2cnccn2)c2cccc(NC(C)=O)c2)cc1.

What is the InChIKey of N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is GDEBRHXDLHKQQC-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27N5O4/c1-20(35)33-23-9-6-10-24(17-23)34(29(37)26-19-30-15-16-31-26)27(22-11-13-25(38-2)14-12-22)28(36)32-18-21-7-4-3-5-8-21/h3-17,19,27H,18H2,1-2H3,(H,32,36)(H,33,35)/t27-/m0/s1.

What are the key properties of N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide?

N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 1174493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).