2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone

C20H21F2NOS2 — CID 90631683

IUPAC2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H21F2NOS2/c21-16-6-7-18(22)17(12-16)19-8-9-23(10-11-26-19)20(24)14-25-13-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2
InChIKeyFNILWTVPYNJUNG-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.90
Rot. Bonds5

About 2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone

2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90631683) has the molecular formula C20H21F2NOS2 and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90631683
Molecular FormulaC20H21F2NOS2
Molecular Weight393.52 g/mol
Exact Mass393.10
IUPAC Name2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H21F2NOS2/c21-16-6-7-18(22)17(12-16)19-8-9-23(10-11-26-19)20(24)14-25-13-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2
InChIKeyFNILWTVPYNJUNG-UHFFFAOYSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-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

7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide
CID 90631920
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90631691
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 100741095
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
CID 90631825
1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 121163818
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 100741192
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2-ethoxyphenyl)methanone
CID 90631640
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one
CID 121163662

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone (CID 90631683) is 2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone is O=C(CSCc1ccccc1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is FNILWTVPYNJUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NOS2/c21-16-6-7-18(22)17(12-16)19-8-9-23(10-11-26-19)20(24)14-25-13-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2.
What are the key properties of 2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 393.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90631683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).