N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide

C26H29N3O2S — CID 53088975

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 53088975) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
• PubChem CID: 53088975
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
• SMILES: COc1ccc(C2=Nc3ccccc3N=C(SCC(=O)NCCC3=CCCCC3)C2)cc1
• InChI: InChI=1S/C26H29N3O2S/c1-31-21-13-11-20(12-14-21)24-17-26(29-23-10-6-5-9-22(23)28-24)32-18-25(30)27-16-15-19-7-3-2-4-8-19/h5-7,9-14H,2-4,8,15-18H2,1H3,(H,27,30)
• InChIKey: REZJCRMLTOIISG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 53088975) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is COc1ccc(C2=Nc3ccccc3N=C(SCC(=O)NCCC3=CCCCC3)C2)cc1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?

The InChIKey is REZJCRMLTOIISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-31-21-13-11-20(12-14-21)24-17-26(29-23-10-6-5-9-22(23)28-24)32-18-25(30)27-16-15-19-7-3-2-4-8-19/h5-7,9-14H,2-4,8,15-18H2,1H3,(H,27,30).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?

N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide has a molecular weight of 447.60 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53088975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).