4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C14H20N2OS — CID 82759691

IUPAC4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCSC1CNCC1N1CCOc2ccccc2C1
InChIInChI=1S/C14H20N2OS/c1-18-14-9-15-8-12(14)16-6-7-17-13-5-3-2-4-11(13)10-16/h2-5,12,14-15H,6-10H2,1H3
InChIKeyKWCYZHUEKXFWET-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.58
Rot. Bonds2

About 4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 82759691) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID82759691
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCSC1CNCC1N1CCOc2ccccc2C1
InChIInChI=1S/C14H20N2OS/c1-18-14-9-15-8-12(14)16-6-7-17-13-5-3-2-4-11(13)10-16/h2-5,12,14-15H,6-10H2,1H3
InChIKeyKWCYZHUEKXFWET-UHFFFAOYSA-N
XLogP1.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine 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-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 81460833
2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 82760577
4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 113296932
4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 82014137
4-piperidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 55159660
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine
CID 63189467
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847
6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 82765352
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopentane-1-carboxylic acid
CID 55160402
4-fluoro-1-(4-methylsulfanylpyrrolidin-3-yl)piperidine
CID 164659405
4-methyl-1-(4-methylsulfanylpyrrolidin-3-yl)piperidine
CID 82759677
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 82759691) is 4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine is CSC1CNCC1N1CCOc2ccccc2C1.
What is the InChIKey of 4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is KWCYZHUEKXFWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-18-14-9-15-8-12(14)16-6-7-17-13-5-3-2-4-11(13)10-16/h2-5,12,14-15H,6-10H2,1H3.
What are the key properties of 4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 264.39 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 82759691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).