2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide

C17H22N4O2S — CID 131930231

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
SMILESCn1ccnc1SCCNC(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C17H22N4O2S/c1-20-8-6-19-17(20)24-11-7-18-16(22)13-21-9-10-23-15-5-3-2-4-14(15)12-21/h2-6,8H,7,9-13H2,1H3,(H,18,22)
InChIKeyUYTBIBRITJNQDD-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.52
Rot. Bonds6

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide (PubChem CID 131930231) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
PubChem CID131930231
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
SMILESCn1ccnc1SCCNC(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C17H22N4O2S/c1-20-8-6-19-17(20)24-11-7-18-16(22)13-21-9-10-23-15-5-3-2-4-14(15)12-21/h2-6,8H,7,9-13H2,1H3,(H,18,22)
InChIKeyUYTBIBRITJNQDD-UHFFFAOYSA-N
XLogP1.52
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide (CID 131930231) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide is Cn1ccnc1SCCNC(=O)CN1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide?
The InChIKey is UYTBIBRITJNQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-20-8-6-19-17(20)24-11-7-18-16(22)13-21-9-10-23-15-5-3-2-4-14(15)12-21/h2-6,8H,7,9-13H2,1H3,(H,18,22).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide is sourced from PubChem (CID 131930231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).