N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide

C22H28N2O3S — CID 71806546

IUPACN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide
SMILESCC(C)CCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccsc3)ccc21
InChIInChI=1S/C22H28N2O3S/c1-15(2)7-9-24-18-6-5-17(23-20(25)11-16-8-10-28-13-16)12-19(18)27-14-22(3,4)21(24)26/h5-6,8,10,12-13,15H,7,9,11,14H2,1-4H3,(H,23,25)
InChIKeyWRANWAMEQMHUOC-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.73
Rot. Bonds6

About N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide

N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide (PubChem CID 71806546) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide
PubChem CID71806546
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide
SMILESCC(C)CCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccsc3)ccc21
InChIInChI=1S/C22H28N2O3S/c1-15(2)7-9-24-18-6-5-17(23-20(25)11-16-8-10-28-13-16)12-19(18)27-14-22(3,4)21(24)26/h5-6,8,10,12-13,15H,7,9,11,14H2,1-4H3,(H,23,25)
InChIKeyWRANWAMEQMHUOC-UHFFFAOYSA-N
XLogP4.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide (CID 71806546) is N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide is CC(C)CCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccsc3)ccc21.
What is the InChIKey of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide?
The InChIKey is WRANWAMEQMHUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-15(2)7-9-24-18-6-5-17(23-20(25)11-16-8-10-28-13-16)12-19(18)27-14-22(3,4)21(24)26/h5-6,8,10,12-13,15H,7,9,11,14H2,1-4H3,(H,23,25).
What are the key properties of N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide?
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide has a molecular weight of 400.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 71806546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).