2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide

C21H26FN3O3S — CID 20952468

IUPAC2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CN1CCCN(Cc2ccc(F)cc2)S1(=O)=O)NCCCc1ccccc1
InChIInChI=1S/C21H26FN3O3S/c22-20-11-9-19(10-12-20)16-24-14-5-15-25(29(24,27)28)17-21(26)23-13-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12H,4-5,8,13-17H2,(H,23,26)
InChIKeyKUOFISWEZSPODQ-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.33
Rot. Bonds8

About 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide

2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 20952468) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide
PubChem CID20952468
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CN1CCCN(Cc2ccc(F)cc2)S1(=O)=O)NCCCc1ccccc1
InChIInChI=1S/C21H26FN3O3S/c22-20-11-9-19(10-12-20)16-24-14-5-15-25(29(24,27)28)17-21(26)23-13-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12H,4-5,8,13-17H2,(H,23,26)
InChIKeyKUOFISWEZSPODQ-UHFFFAOYSA-N
XLogP2.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-phenylacetamide
CID 46506620
2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 93060223
N-(3,5-dimethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 18592653
2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 15999968
N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53029107
N-(3-fluorophenyl)-2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46506621
2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 53199056
N-[(4-fluorophenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 50793188
2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 46341868
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(3-phenylpropyl)acetamide
CID 46860998
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide
CID 29477129
2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 92708826

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide (CID 20952468) is 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide is O=C(CN1CCCN(Cc2ccc(F)cc2)S1(=O)=O)NCCCc1ccccc1.
What is the InChIKey of 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is KUOFISWEZSPODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c22-20-11-9-19(10-12-20)16-24-14-5-15-25(29(24,27)28)17-21(26)23-13-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12H,4-5,8,13-17H2,(H,23,26).
What are the key properties of 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide?
2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 419.52 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 20952468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).