[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone

C15H19NO3S — CID 154880380

IUPAC[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone
SMILESCOc1ccccc1C1CSCCCN1C(=O)C1CO1
InChIInChI=1S/C15H19NO3S/c1-18-13-6-3-2-5-11(13)12-10-20-8-4-7-16(12)15(17)14-9-19-14/h2-3,5-6,12,14H,4,7-10H2,1H3
InChIKeyWJXLKEDBYBLAAH-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.10
Rot. Bonds3

About [3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone

[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone (PubChem CID 154880380) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone
PubChem CID154880380
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone
SMILESCOc1ccccc1C1CSCCCN1C(=O)C1CO1
InChIInChI=1S/C15H19NO3S/c1-18-13-6-3-2-5-11(13)12-10-20-8-4-7-16(12)15(17)14-9-19-14/h2-3,5-6,12,14H,4,7-10H2,1H3
InChIKeyWJXLKEDBYBLAAH-UHFFFAOYSA-N
XLogP2.10
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone 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

1-[3-[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one
CID 167794865
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
4-(2-methoxyphenyl)oxolane-2-carboxylic acid
CID 175762342
[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 124686929
(3-aminocyclopentyl)-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119771459
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391
[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95151432
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120500295
N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568974
1-hydroxy-4-(2-methoxyphenyl)piperidine
CID 154170969
(2R)-2-(2-methoxyphenyl)oxirane
CID 27776035
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone?
The IUPAC name of [3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone (CID 154880380) is [3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone.
What is the SMILES notation for [3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone?
The canonical SMILES for [3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone is COc1ccccc1C1CSCCCN1C(=O)C1CO1.
What is the InChIKey of [3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone?
The InChIKey is WJXLKEDBYBLAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-18-13-6-3-2-5-11(13)12-10-20-8-4-7-16(12)15(17)14-9-19-14/h2-3,5-6,12,14H,4,7-10H2,1H3.
What are the key properties of [3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone?
[3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone has a molecular weight of 293.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1,4-thiazepan-4-yl]-(oxiran-2-yl)methanone is sourced from PubChem (CID 154880380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).