2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

C28H32N6O4 — CID 59969815

About 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 59969815) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• PubChem CID: 59969815
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CN2CCCC[C@H](/N=C(\NC#N)Nc3ccc4oc(C)cc4c3)C2=O)cc1
• InChI: InChI=1S/C28H32N6O4/c1-19-15-21-16-22(8-11-25(21)38-19)32-28(31-18-29)33-24-5-3-4-14-34(27(24)36)17-26(35)30-13-12-20-6-9-23(37-2)10-7-20/h6-11,15-16,24H,3-5,12-14,17H2,1-2H3,(H,30,35)(H2,31,32,33)/t24-/m0/s1
• InChIKey: WRILFLKJYNEKPN-DEOSSOPVSA-N
• XLogP: 3.33
• TPSA: 131.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 59969815) is 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN2CCCC[C@H](/N=C(\NC#N)Nc3ccc4oc(C)cc4c3)C2=O)cc1.

What is the InChIKey of 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?

The InChIKey is WRILFLKJYNEKPN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-19-15-21-16-22(8-11-25(21)38-19)32-28(31-18-29)33-24-5-3-4-14-34(27(24)36)17-26(35)30-13-12-20-6-9-23(37-2)10-7-20/h6-11,15-16,24H,3-5,12-14,17H2,1-2H3,(H,30,35)(H2,31,32,33)/t24-/m0/s1.

What are the key properties of 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?

2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 516.60 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 59969815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).