1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone

C17H23ClFN3O3S — CID 46341820

IUPAC1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone
SMILESO=C(CN1CCN(Cc2ccc(F)cc2Cl)S1(=O)=O)N1CCCCCC1
InChIInChI=1S/C17H23ClFN3O3S/c18-16-11-15(19)6-5-14(16)12-21-9-10-22(26(21,24)25)13-17(23)20-7-3-1-2-4-8-20/h5-6,11H,1-4,7-10,12-13H2
InChIKeyJIZAHRSUUHPPKV-UHFFFAOYSA-N
MW403.91 g/mol
LogP2.24
Rot. Bonds4

About 1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone

1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone (PubChem CID 46341820) has the molecular formula C17H23ClFN3O3S and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone
PubChem CID46341820
Molecular FormulaC17H23ClFN3O3S
Molecular Weight403.91 g/mol
Exact Mass403.11
IUPAC Name1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone
SMILESO=C(CN1CCN(Cc2ccc(F)cc2Cl)S1(=O)=O)N1CCCCCC1
InChIInChI=1S/C17H23ClFN3O3S/c18-16-11-15(19)6-5-14(16)12-21-9-10-22(26(21,24)25)13-17(23)20-7-3-1-2-4-8-20/h5-6,11H,1-4,7-10,12-13H2
InChIKeyJIZAHRSUUHPPKV-UHFFFAOYSA-N
XLogP2.24
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-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

N-(4-bromophenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46343866
2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 46341827
2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 46343871
2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 20921434
N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46343867
2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46343878
(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
CID 25377635
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982448
2-(4-chloro-2-fluorophenyl)-1-pyrrolidin-1-ylethanone
CID 56923362
(3R)-3-N-[(2-chloro-4-fluorophenyl)methyl]piperidine-1,3-dicarboxamide
CID 97116009
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 42923947
(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119853344

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone (CID 46341820) is 1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone is O=C(CN1CCN(Cc2ccc(F)cc2Cl)S1(=O)=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone?
The InChIKey is JIZAHRSUUHPPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O3S/c18-16-11-15(19)6-5-14(16)12-21-9-10-22(26(21,24)25)13-17(23)20-7-3-1-2-4-8-20/h5-6,11H,1-4,7-10,12-13H2.
What are the key properties of 1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone?
1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone has a molecular weight of 403.91 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethanone is sourced from PubChem (CID 46341820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).