N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide

C36H44N2O7S — CID 22989959

About N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide

N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide (PubChem CID 22989959) has the molecular formula C36H44N2O7S and a molecular weight of 648.82 g/mol. Its IUPAC name is N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide
• PubChem CID: 22989959
• Molecular Formula: C36H44N2O7S
• Molecular Weight: 648.82 g/mol
• Exact Mass: 648.29
• IUPAC Name: N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide
• SMILES: CCCOCCOc1ccccc1COc1ccc2c(c1)C=C(C(=O)Nc1ccc(CN(C)C3CCOCC3)cc1)CCS2(=O)=O
• InChI: InChI=1S/C36H44N2O7S/c1-3-17-42-20-21-44-34-7-5-4-6-29(34)26-45-33-12-13-35-30(24-33)23-28(16-22-46(35,40)41)36(39)37-31-10-8-27(9-11-31)25-38(2)32-14-18-43-19-15-32/h4-13,23-24,32H,3,14-22,25-26H2,1-2H3,(H,37,39)
• InChIKey: QQNZXHAXXAGBBD-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.82
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide?

The IUPAC name of N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide (CID 22989959) is N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide.

What is the SMILES notation for N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide?

The canonical SMILES for N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide is CCCOCCOc1ccccc1COc1ccc2c(c1)C=C(C(=O)Nc1ccc(CN(C)C3CCOCC3)cc1)CCS2(=O)=O.

What is the InChIKey of N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide?

The InChIKey is QQNZXHAXXAGBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O7S/c1-3-17-42-20-21-44-34-7-5-4-6-29(34)26-45-33-12-13-35-30(24-33)23-28(16-22-46(35,40)41)36(39)37-31-10-8-27(9-11-31)25-38(2)32-14-18-43-19-15-32/h4-13,23-24,32H,3,14-22,25-26H2,1-2H3,(H,37,39).

What are the key properties of N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide?

N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide has a molecular weight of 648.82 g/mol, XLogP of 5.88, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide is sourced from PubChem (CID 22989959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).