2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C32H37N3O7S — CID 22276787

IUPAC2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCCc1ccc(Oc2ccc(C3(CC(=O)NOC4CCCCO4)CCN(C(=O)c4ccccn4)CCS3(=O)=O)cc2)cc1
InChIInChI=1S/C32H37N3O7S/c1-2-24-9-13-26(14-10-24)41-27-15-11-25(12-16-27)32(23-29(36)34-42-30-8-4-6-21-40-30)17-19-35(20-22-43(32,38)39)31(37)28-7-3-5-18-33-28/h3,5,7,9-16,18,30H,2,4,6,8,17,19-23H2,1H3,(H,34,36)
InChIKeyCTEWIEFYQNRRIX-UHFFFAOYSA-N
MW607.73 g/mol
LogP4.56
Rot. Bonds9

About 2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 22276787) has the molecular formula C32H37N3O7S and a molecular weight of 607.73 g/mol. Its IUPAC name is 2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID22276787
Molecular FormulaC32H37N3O7S
Molecular Weight607.73 g/mol
Exact Mass607.24
IUPAC Name2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCCc1ccc(Oc2ccc(C3(CC(=O)NOC4CCCCO4)CCN(C(=O)c4ccccn4)CCS3(=O)=O)cc2)cc1
InChIInChI=1S/C32H37N3O7S/c1-2-24-9-13-26(14-10-24)41-27-15-11-25(12-16-27)32(23-29(36)34-42-30-8-4-6-21-40-30)17-19-35(20-22-43(32,38)39)31(37)28-7-3-5-18-33-28/h3,5,7,9-16,18,30H,2,4,6,8,17,19-23H2,1H3,(H,34,36)
InChIKeyCTEWIEFYQNRRIX-UHFFFAOYSA-N
XLogP4.56
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.73
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 22276787) is 2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is CCc1ccc(Oc2ccc(C3(CC(=O)NOC4CCCCO4)CCN(C(=O)c4ccccn4)CCS3(=O)=O)cc2)cc1.
What is the InChIKey of 2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is CTEWIEFYQNRRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O7S/c1-2-24-9-13-26(14-10-24)41-27-15-11-25(12-16-27)32(23-29(36)34-42-30-8-4-6-21-40-30)17-19-35(20-22-43(32,38)39)31(37)28-7-3-5-18-33-28/h3,5,7,9-16,18,30H,2,4,6,8,17,19-23H2,1H3,(H,34,36).
What are the key properties of 2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 607.73 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 22276787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).