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

C26H26Cl2N6O3 — CID 59969861

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

2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (PubChem CID 59969861) has the molecular formula C26H26Cl2N6O3 and a molecular weight of 541.44 g/mol. Its IUPAC name is 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
• PubChem CID: 59969861
• Molecular Formula: C26H26Cl2N6O3
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.14
• IUPAC Name: 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
• SMILES: Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)NCc4ccc(Cl)c(Cl)c4)C3=O)NC#N)ccc2o1
• InChI: InChI=1S/C26H26Cl2N6O3/c1-16-10-18-12-19(6-8-23(18)37-16)32-26(31-15-29)33-22-4-2-3-9-34(25(22)36)14-24(35)30-13-17-5-7-20(27)21(28)11-17/h5-8,10-12,22H,2-4,9,13-14H2,1H3,(H,30,35)(H2,31,32,33)/t22-/m0/s1
• InChIKey: JKJMLFLREWOLNI-QFIPXVFZSA-N
• XLogP: 4.58
• TPSA: 122.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	4.58
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 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?

The IUPAC name of 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (CID 59969861) is 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]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-[(3,4-dichlorophenyl)methyl]acetamide?

The canonical SMILES for 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)NCc4ccc(Cl)c(Cl)c4)C3=O)NC#N)ccc2o1.

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

The InChIKey is JKJMLFLREWOLNI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3/c1-16-10-18-12-19(6-8-23(18)37-16)32-26(31-15-29)33-22-4-2-3-9-34(25(22)36)14-24(35)30-13-17-5-7-20(27)21(28)11-17/h5-8,10-12,22H,2-4,9,13-14H2,1H3,(H,30,35)(H2,31,32,33)/t22-/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-[(3,4-dichlorophenyl)methyl]acetamide?

2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide has a molecular weight of 541.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(3,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 59969861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).