N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide

C16H22FN3O3S — CID 78154432

IUPACN-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide
SMILESCC1NNC(c2ccc(F)cc2)C1CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H22FN3O3S/c1-10-14(8-15(21)18-13-6-7-24(22,23)9-13)16(20-19-10)11-2-4-12(17)5-3-11/h2-5,10,13-14,16,19-20H,6-9H2,1H3,(H,18,21)
InChIKeyOAMVIQJWHGWNFM-UHFFFAOYSA-N
MW355.44 g/mol
LogP0.67
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide (PubChem CID 78154432) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide
PubChem CID78154432
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide
SMILESCC1NNC(c2ccc(F)cc2)C1CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H22FN3O3S/c1-10-14(8-15(21)18-13-6-7-24(22,23)9-13)16(20-19-10)11-2-4-12(17)5-3-11/h2-5,10,13-14,16,19-20H,6-9H2,1H3,(H,18,21)
InChIKeyOAMVIQJWHGWNFM-UHFFFAOYSA-N
XLogP0.67
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 8938900
N-[(2S)-1-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 8938906
N-[(2S)-1-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 9082597
N-[(2S)-1-[2-[(3R)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 9082601
N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 45797433
N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide
CID 48851101
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 51981147
(3S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 51981148
(3R)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 51981149
(3R)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 51981150
N-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-N-methyl-2-methylsulfanylpropanamide
CID 52986764
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)pyrazolidine-3-carboxamide
CID 52989250

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide (CID 78154432) is N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide is CC1NNC(c2ccc(F)cc2)C1CC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide?
The InChIKey is OAMVIQJWHGWNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-10-14(8-15(21)18-13-6-7-24(22,23)9-13)16(20-19-10)11-2-4-12(17)5-3-11/h2-5,10,13-14,16,19-20H,6-9H2,1H3,(H,18,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide has a molecular weight of 355.44 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[3-(4-fluorophenyl)-5-methylpyrazolidin-4-yl]acetamide is sourced from PubChem (CID 78154432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).