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

C18H18N2O2S — CID 42234679

IUPAC2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CS[C@H]1CCc2ccccc2NC1=O)Nc1ccccc1
InChIInChI=1S/C18H18N2O2S/c21-17(19-14-7-2-1-3-8-14)12-23-16-11-10-13-6-4-5-9-15(13)20-18(16)22/h1-9,16H,10-12H2,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyREBXLCXXRHLCHK-INIZCTEOSA-N
MW326.42 g/mol
LogP3.31
Rot. Bonds4

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

2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 42234679) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID42234679
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CS[C@H]1CCc2ccccc2NC1=O)Nc1ccccc1
InChIInChI=1S/C18H18N2O2S/c21-17(19-14-7-2-1-3-8-14)12-23-16-11-10-13-6-4-5-9-15(13)20-18(16)22/h1-9,16H,10-12H2,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyREBXLCXXRHLCHK-INIZCTEOSA-N
XLogP3.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42581316
N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234677
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 42534154
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 42234722
N-(2-methoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234694
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 42650223
N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 29131514
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-(3-phenylpropyl)acetamide
CID 42234728
N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42571057
N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234682
N-(3-acetylphenyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide
CID 42650176

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide (CID 42234679) is 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide is O=C(CS[C@H]1CCc2ccccc2NC1=O)Nc1ccccc1.
What is the InChIKey of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is REBXLCXXRHLCHK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-17(19-14-7-2-1-3-8-14)12-23-16-11-10-13-6-4-5-9-15(13)20-18(16)22/h1-9,16H,10-12H2,(H,19,21)(H,20,22)/t16-/m0/s1.
What are the key properties of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide?
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 326.42 g/mol, XLogP of 3.31, 4 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-phenylacetamide is sourced from PubChem (CID 42234679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).