2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide

C17H20N2O3S — CID 91837409

IUPAC2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN1CCOc2ccc(CO)cc2C1)NCc1cccs1
InChIInChI=1S/C17H20N2O3S/c20-12-13-3-4-16-14(8-13)10-19(5-6-22-16)11-17(21)18-9-15-2-1-7-23-15/h1-4,7-8,20H,5-6,9-12H2,(H,18,21)
InChIKeyPQVDIANGQDUIEE-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.75
Rot. Bonds5

About 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 91837409) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID91837409
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN1CCOc2ccc(CO)cc2C1)NCc1cccs1
InChIInChI=1S/C17H20N2O3S/c20-12-13-3-4-16-14(8-13)10-19(5-6-22-16)11-17(21)18-9-15-2-1-7-23-15/h1-4,7-8,20H,5-6,9-12H2,(H,18,21)
InChIKeyPQVDIANGQDUIEE-UHFFFAOYSA-N
XLogP1.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
CID 77097937
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]acetamide
CID 90648940
2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 135102443
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 124750964
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide
CID 131913405
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 51199623
2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 99973944
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 30733019
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27071147
2-[4-(fluoromethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 171701259
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240

Frequently Asked Questions

What is the IUPAC name of 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 91837409) is 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN1CCOc2ccc(CO)cc2C1)NCc1cccs1.
What is the InChIKey of 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is PQVDIANGQDUIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-12-13-3-4-16-14(8-13)10-19(5-6-22-16)11-17(21)18-9-15-2-1-7-23-15/h1-4,7-8,20H,5-6,9-12H2,(H,18,21).
What are the key properties of 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 332.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 91837409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).