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

C27H28Cl2N6O3 — CID 59969874

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

2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 59969874) has the molecular formula C27H28Cl2N6O3 and a molecular weight of 555.47 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-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)ethyl]acetamide
• PubChem CID: 59969874
• Molecular Formula: C27H28Cl2N6O3
• Molecular Weight: 555.47 g/mol
• Exact Mass: 554.16
• IUPAC Name: 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
• SMILES: Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)NCCc4ccc(Cl)cc4Cl)C3=O)NC#N)ccc2o1
• InChI: InChI=1S/C27H28Cl2N6O3/c1-17-12-19-13-21(7-8-24(19)38-17)33-27(32-16-30)34-23-4-2-3-11-35(26(23)37)15-25(36)31-10-9-18-5-6-20(28)14-22(18)29/h5-8,12-14,23H,2-4,9-11,15H2,1H3,(H,31,36)(H2,32,33,34)/t23-/m0/s1
• InChIKey: SVXDJUKEMGPGJP-QHCPKHFHSA-N
• XLogP: 4.63
• TPSA: 122.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	4.63
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-[2-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)ethyl]acetamide (CID 59969874) is 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)ethyl]acetamide is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)NCCc4ccc(Cl)cc4Cl)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-[2-(2,4-dichlorophenyl)ethyl]acetamide?

The InChIKey is SVXDJUKEMGPGJP-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28Cl2N6O3/c1-17-12-19-13-21(7-8-24(19)38-17)33-27(32-16-30)34-23-4-2-3-11-35(26(23)37)15-25(36)31-10-9-18-5-6-20(28)14-22(18)29/h5-8,12-14,23H,2-4,9-11,15H2,1H3,(H,31,36)(H2,32,33,34)/t23-/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-(2,4-dichlorophenyl)ethyl]acetamide?

2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 555.47 g/mol, XLogP of 4.63, 7 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-[2-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 59969874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).