5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C31H31N5O3 — CID 134412801

About 5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 134412801) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 134412801
• Molecular Formula: C31H31N5O3
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.24
• IUPAC Name: 5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CCNc1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)N2CCNC(C#N)C2)c1
• InChI: InChI=1S/C31H31N5O3/c1-4-34-26-16-27-25(28(30(37)33-3)29(39-27)20-10-8-19(2)9-11-20)15-24(26)21-6-5-7-22(14-21)31(38)36-13-12-35-23(17-32)18-36/h5-11,14-16,23,34-35H,4,12-13,18H2,1-3H3,(H,33,37)
• InChIKey: ZWJTYAUYWUTWIK-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 110.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 134412801) is 5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CCNc1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)N2CCNC(C#N)C2)c1.

What is the InChIKey of 5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is ZWJTYAUYWUTWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-4-34-26-16-27-25(28(30(37)33-3)29(39-27)20-10-8-19(2)9-11-20)15-24(26)21-6-5-7-22(14-21)31(38)36-13-12-35-23(17-32)18-36/h5-11,14-16,23,34-35H,4,12-13,18H2,1-3H3,(H,33,37).

What are the key properties of 5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134412801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).