3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C14H20N2OS — CID 134066920

IUPAC3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCN(C)CCSC1CCc2ccccc2NC1=O
InChIInChI=1S/C14H20N2OS/c1-16(2)9-10-18-13-8-7-11-5-3-4-6-12(11)15-14(13)17/h3-6,13H,7-10H2,1-2H3,(H,15,17)
InChIKeyOUKMYZDLTHAHLW-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.23
Rot. Bonds4

About 3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 134066920) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID134066920
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCN(C)CCSC1CCc2ccccc2NC1=O
InChIInChI=1S/C14H20N2OS/c1-16(2)9-10-18-13-8-7-11-5-3-4-6-12(11)15-14(13)17/h3-6,13H,7-10H2,1-2H3,(H,15,17)
InChIKeyOUKMYZDLTHAHLW-UHFFFAOYSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42234745
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 42534154
N-(2-methoxyphenyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42581908
N-cyclopropyl-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42581316
(3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 100704023
N-(3-acetylphenyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide
CID 42650176
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-phenylacetamide
CID 42234679
N-(4-methyl-1,3-thiazol-2-yl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42571212
N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42571057
N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42568876
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 134066920) is 3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CN(C)CCSC1CCc2ccccc2NC1=O.
What is the InChIKey of 3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is OUKMYZDLTHAHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-16(2)9-10-18-13-8-7-11-5-3-4-6-12(11)15-14(13)17/h3-6,13H,7-10H2,1-2H3,(H,15,17).
What are the key properties of 3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 264.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 134066920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).