N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C21H28N2O3S — CID 72867642

About N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 72867642) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• PubChem CID: 72867642
• Molecular Formula: C21H28N2O3S
• Molecular Weight: 388.53 g/mol
• Exact Mass: 388.18
• IUPAC Name: N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• SMILES: CN(C)Cc1ccc(CSCCNC(=O)C2CCOc3ccccc3C2)o1
• InChI: InChI=1S/C21H28N2O3S/c1-23(2)14-18-7-8-19(26-18)15-27-12-10-22-21(24)17-9-11-25-20-6-4-3-5-16(20)13-17/h3-8,17H,9-15H2,1-2H3,(H,22,24)
• InChIKey: BORQBYNJFWJSJH-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.53
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?

The IUPAC name of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 72867642) is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

What is the SMILES notation for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?

The canonical SMILES for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is CN(C)Cc1ccc(CSCCNC(=O)C2CCOc3ccccc3C2)o1.

What is the InChIKey of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?

The InChIKey is BORQBYNJFWJSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-23(2)14-18-7-8-19(26-18)15-27-12-10-22-21(24)17-9-11-25-20-6-4-3-5-16(20)13-17/h3-8,17H,9-15H2,1-2H3,(H,22,24).

What are the key properties of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 388.53 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 72867642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).