2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide

C21H24N2O2S — CID 42234728

IUPAC2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CS[C@H]1CCc2ccccc2NC1=O)NCCCc1ccccc1
InChIInChI=1S/C21H24N2O2S/c24-20(22-14-6-9-16-7-2-1-3-8-16)15-26-19-13-12-17-10-4-5-11-18(17)23-21(19)25/h1-5,7-8,10-11,19H,6,9,12-15H2,(H,22,24)(H,23,25)/t19-/m0/s1
InChIKeyOGTAHCZTIJKGIJ-IBGZPJMESA-N
MW368.50 g/mol
LogP3.42
Rot. Bonds7

About 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide

2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (PubChem CID 42234728) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
PubChem CID42234728
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CS[C@H]1CCc2ccccc2NC1=O)NCCCc1ccccc1
InChIInChI=1S/C21H24N2O2S/c24-20(22-14-6-9-16-7-2-1-3-8-16)15-26-19-13-12-17-10-4-5-11-18(17)23-21(19)25/h1-5,7-8,10-11,19H,6,9,12-15H2,(H,22,24)(H,23,25)/t19-/m0/s1
InChIKeyOGTAHCZTIJKGIJ-IBGZPJMESA-N
XLogP3.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)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-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 42234722
N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 29131514
N-[2-(4-hydroxyphenyl)ethyl]-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 29136708
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 42569123
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 42649730
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide
CID 42234679
N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42535801
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 42534154
N-cyclopropyl-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42581316
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 42652646
2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 42537246
N-[(2-methoxyphenyl)methyl]-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234719

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (CID 42234728) is 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is O=C(CS[C@H]1CCc2ccccc2NC1=O)NCCCc1ccccc1.
What is the InChIKey of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The InChIKey is OGTAHCZTIJKGIJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O2S/c24-20(22-14-6-9-16-7-2-1-3-8-16)15-26-19-13-12-17-10-4-5-11-18(17)23-21(19)25/h1-5,7-8,10-11,19H,6,9,12-15H2,(H,22,24)(H,23,25)/t19-/m0/s1.
What are the key properties of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 368.50 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 42234728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).