2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C31H33N3O6S2 — CID 22276902

IUPAC2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESN#CCc1ccc(-c2ccc(C3(CC(=O)NOC4CCCCO4)CCN(C(=O)c4ccccc4)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C31H33N3O6S2/c32-17-15-23-9-11-24(12-10-23)26-13-14-27(41-26)31(22-28(35)33-40-29-8-4-5-20-39-29)16-18-34(19-21-42(31,37)38)30(36)25-6-2-1-3-7-25/h1-3,6-7,9-14,29H,4-5,8,15-16,18-22H2,(H,33,35)
InChIKeyGUCISTIDYLXBIL-UHFFFAOYSA-N
MW607.75 g/mol
LogP4.60
Rot. Bonds8

About 2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 22276902) has the molecular formula C31H33N3O6S2 and a molecular weight of 607.75 g/mol. Its IUPAC name is 2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID22276902
Molecular FormulaC31H33N3O6S2
Molecular Weight607.75 g/mol
Exact Mass607.18
IUPAC Name2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESN#CCc1ccc(-c2ccc(C3(CC(=O)NOC4CCCCO4)CCN(C(=O)c4ccccc4)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C31H33N3O6S2/c32-17-15-23-9-11-24(12-10-23)26-13-14-27(41-26)31(22-28(35)33-40-29-8-4-5-20-39-29)16-18-34(19-21-42(31,37)38)30(36)25-6-2-1-3-7-25/h1-3,6-7,9-14,29H,4-5,8,15-16,18-22H2,(H,33,35)
InChIKeyGUCISTIDYLXBIL-UHFFFAOYSA-N
XLogP4.60
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.75
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-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-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 22276902) is 2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is N#CCc1ccc(-c2ccc(C3(CC(=O)NOC4CCCCO4)CCN(C(=O)c4ccccc4)CCS3(=O)=O)s2)cc1.
What is the InChIKey of 2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is GUCISTIDYLXBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6S2/c32-17-15-23-9-11-24(12-10-23)26-13-14-27(41-26)31(22-28(35)33-40-29-8-4-5-20-39-29)16-18-34(19-21-42(31,37)38)30(36)25-6-2-1-3-7-25/h1-3,6-7,9-14,29H,4-5,8,15-16,18-22H2,(H,33,35).
What are the key properties of 2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 607.75 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 22276902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).