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

C26H27BrN6O3 — CID 59970111

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

N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide (PubChem CID 59970111) has the molecular formula C26H27BrN6O3 and a molecular weight of 551.45 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
• PubChem CID: 59970111
• Molecular Formula: C26H27BrN6O3
• Molecular Weight: 551.45 g/mol
• Exact Mass: 550.13
• IUPAC Name: N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
• SMILES: Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)NCc4ccc(Br)cc4)C3=O)NC#N)ccc2o1
• InChI: InChI=1S/C26H27BrN6O3/c1-17-12-19-13-21(9-10-23(19)36-17)31-26(30-16-28)32-22-4-2-3-11-33(25(22)35)15-24(34)29-14-18-5-7-20(27)8-6-18/h5-10,12-13,22H,2-4,11,14-15H2,1H3,(H,29,34)(H2,30,31,32)/t22-/m0/s1
• InChIKey: HHAQKGXHTCVXCH-QFIPXVFZSA-N
• XLogP: 4.04
• TPSA: 122.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide (CID 59970111) is N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)NCc4ccc(Br)cc4)C3=O)NC#N)ccc2o1.

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

The InChIKey is HHAQKGXHTCVXCH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27BrN6O3/c1-17-12-19-13-21(9-10-23(19)36-17)31-26(30-16-28)32-22-4-2-3-11-33(25(22)35)15-24(34)29-14-18-5-7-20(27)8-6-18/h5-10,12-13,22H,2-4,11,14-15H2,1H3,(H,29,34)(H2,30,31,32)/t22-/m0/s1.

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

N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide has a molecular weight of 551.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide is sourced from PubChem (CID 59970111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).