4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C15H21NO2S — CID 104526932

IUPAC4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC(CCS)CCN1CCOc2ccccc2C1=O
InChIInChI=1S/C15H21NO2S/c1-12(7-11-19)6-8-16-9-10-18-14-5-3-2-4-13(14)15(16)17/h2-5,12,19H,6-11H2,1H3
InChIKeyJVGUXRRUCBXEPM-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.87
Rot. Bonds5

About 4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one

4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 104526932) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID104526932
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC(CCS)CCN1CCOc2ccccc2C1=O
InChIInChI=1S/C15H21NO2S/c1-12(7-11-19)6-8-16-9-10-18-14-5-3-2-4-13(14)15(16)17/h2-5,12,19H,6-11H2,1H3
InChIKeyJVGUXRRUCBXEPM-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one 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

4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525253
4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526948
4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526946
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525289
4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525046
2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile
CID 104525972
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525182
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525333
4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526844
butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
CID 104525118
4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422832

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 104526932) is 4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one is CC(CCS)CCN1CCOc2ccccc2C1=O.
What is the InChIKey of 4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is JVGUXRRUCBXEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-12(7-11-19)6-8-16-9-10-18-14-5-3-2-4-13(14)15(16)17/h2-5,12,19H,6-11H2,1H3.
What are the key properties of 4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 279.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).