1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone

C13H15Cl2NOS — CID 55210788

IUPAC1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone
SMILESO=C(CN1CCCSCC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NOS/c14-10-2-3-12(15)11(8-10)13(17)9-16-4-1-6-18-7-5-16/h2-3,8H,1,4-7,9H2
InChIKeyIRLKOOSLJOAHHW-UHFFFAOYSA-N
MW304.24 g/mol
LogP3.62
Rot. Bonds3

About 1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone

1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone (PubChem CID 55210788) has the molecular formula C13H15Cl2NOS and a molecular weight of 304.24 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone
PubChem CID55210788
Molecular FormulaC13H15Cl2NOS
Molecular Weight304.24 g/mol
Exact Mass303.03
IUPAC Name1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone
SMILESO=C(CN1CCCSCC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NOS/c14-10-2-3-12(15)11(8-10)13(17)9-16-4-1-6-18-7-5-16/h2-3,8H,1,4-7,9H2
InChIKeyIRLKOOSLJOAHHW-UHFFFAOYSA-N
XLogP3.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone 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-(2,5-dichlorophenyl)-2-pyrrolidin-1-ylethanone
CID 43227584
2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone
CID 43227244
1-[2-(2,5-dichlorophenyl)-2-oxoethyl]piperidin-4-one
CID 62053397
1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62031456
1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62030884
1-(2,5-difluorophenyl)-2-thiomorpholin-4-ylethanone
CID 62053520
1-(5-chloro-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051125
1-(2,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;hydrochloride
CID 45052844
1-(2,5-dichlorophenyl)-2-(2,6-dimethylpiperidin-1-yl)ethanone
CID 43794680
1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62030887
1-(2,5-dichlorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 64577442
2-(3-aminopiperidin-1-yl)-1-(2,4-dichlorophenyl)ethanone
CID 62037871

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone (CID 55210788) is 1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone is O=C(CN1CCCSCC1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is IRLKOOSLJOAHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NOS/c14-10-2-3-12(15)11(8-10)13(17)9-16-4-1-6-18-7-5-16/h2-3,8H,1,4-7,9H2.
What are the key properties of 1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone?
1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 304.24 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 55210788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).