5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide

C26H41N5O3S — CID 169020628

About 5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide

5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide (PubChem CID 169020628) has the molecular formula C26H41N5O3S and a molecular weight of 503.71 g/mol. Its IUPAC name is 5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide.

Molecular Properties

• Compound Name: 5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
• PubChem CID: 169020628
• Molecular Formula: C26H41N5O3S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.29
• IUPAC Name: 5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
• SMILES: CCCN(OCC)C(=O)C1=Cc2sc(CN3CCCN(C(=O)CC(C)(C)C)CC3)cc2N=C(N)C1
• InChI: InChI=1S/C26H41N5O3S/c1-6-9-31(34-7-2)25(33)19-14-22-21(28-23(27)15-19)16-20(35-22)18-29-10-8-11-30(13-12-29)24(32)17-26(3,4)5/h14,16H,6-13,15,17-18H2,1-5H3,(H2,27,28)
• InChIKey: WMJNUXXXONAYLS-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 91.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?

The IUPAC name of 5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide (CID 169020628) is 5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide.

What is the SMILES notation for 5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?

The canonical SMILES for 5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide is CCCN(OCC)C(=O)C1=Cc2sc(CN3CCCN(C(=O)CC(C)(C)C)CC3)cc2N=C(N)C1.

What is the InChIKey of 5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?

The InChIKey is WMJNUXXXONAYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O3S/c1-6-9-31(34-7-2)25(33)19-14-22-21(28-23(27)15-19)16-20(35-22)18-29-10-8-11-30(13-12-29)24(32)17-26(3,4)5/h14,16H,6-13,15,17-18H2,1-5H3,(H2,27,28).

What are the key properties of 5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?

5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide has a molecular weight of 503.71 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide is sourced from PubChem (CID 169020628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).