2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide

C18H22N2O3S — CID 131913405

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide
SMILESCOC(CNC(=O)CN1CCOc2ccccc2C1)c1cccs1
InChIInChI=1S/C18H22N2O3S/c1-22-16(17-7-4-10-24-17)11-19-18(21)13-20-8-9-23-15-6-3-2-5-14(15)12-20/h2-7,10,16H,8-9,11-13H2,1H3,(H,19,21)
InChIKeyJSPDMSHUQGROEA-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.45
Rot. Bonds6

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide (PubChem CID 131913405) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide
PubChem CID131913405
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide
SMILESCOC(CNC(=O)CN1CCOc2ccccc2C1)c1cccs1
InChIInChI=1S/C18H22N2O3S/c1-22-16(17-7-4-10-24-17)11-19-18(21)13-20-8-9-23-15-6-3-2-5-14(15)12-20/h2-7,10,16H,8-9,11-13H2,1H3,(H,19,21)
InChIKeyJSPDMSHUQGROEA-UHFFFAOYSA-N
XLogP2.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
N-[(2R)-2-methoxy-2-thiophen-2-ylethyl]-3-(1-methylpiperidin-4-yl)propanamide
CID 126436086
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 91837409
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-methylpyrazol-3-yl)acetamide
CID 135112335
N-[cyclopropyl-(4-methylphenyl)methyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55830599
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 78903213
ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate
CID 55845490
ethyl 5-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55830976
butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate
CID 60968558
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
CID 131930231
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 50966305
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 131947613

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide (CID 131913405) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide is COC(CNC(=O)CN1CCOc2ccccc2C1)c1cccs1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide?
The InChIKey is JSPDMSHUQGROEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-22-16(17-7-4-10-24-17)11-19-18(21)13-20-8-9-23-15-6-3-2-5-14(15)12-20/h2-7,10,16H,8-9,11-13H2,1H3,(H,19,21).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide has a molecular weight of 346.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 131913405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).