2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide

C21H28FN3O3S2 — CID 55977873

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
SMILESCN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C21H28FN3O3S2/c1-25(21(26)14-29-19-9-11-30(27,28)15-19)10-4-2-3-8-18-13-20(24-23-18)16-6-5-7-17(22)12-16/h5-7,12-13,19H,2-4,8-11,14-15H2,1H3,(H,23,24)
InChIKeyYFVPIXMNJGLJEH-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.31
Rot. Bonds10

About 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide (PubChem CID 55977873) has the molecular formula C21H28FN3O3S2 and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
PubChem CID55977873
Molecular FormulaC21H28FN3O3S2
Molecular Weight453.61 g/mol
Exact Mass453.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
SMILESCN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C21H28FN3O3S2/c1-25(21(26)14-29-19-9-11-30(27,28)15-19)10-4-2-3-8-18-13-20(24-23-18)16-6-5-7-17(22)12-16/h5-7,12-13,19H,2-4,8-11,14-15H2,1H3,(H,23,24)
InChIKeyYFVPIXMNJGLJEH-UHFFFAOYSA-N
XLogP3.31
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
CID 55976698
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-pyrrolidin-2-ylacetamide
CID 119744612
2-(4-aminophenyl)-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
CID 119746046
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylpiperidine-3-carboxamide
CID 119301819
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 55975546
N-(4-fluorophenyl)-2-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]sulfanylacetamide
CID 55954871
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 55975799
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 55978255
2-[2-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55976953
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylbenzamide
CID 55954752
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylmorpholine-3-carboxamide;hydrochloride
CID 119746043
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 55976570

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide (CID 55977873) is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide is CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)CSC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide?
The InChIKey is YFVPIXMNJGLJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S2/c1-25(21(26)14-29-19-9-11-30(27,28)15-19)10-4-2-3-8-18-13-20(24-23-18)16-6-5-7-17(22)12-16/h5-7,12-13,19H,2-4,8-11,14-15H2,1H3,(H,23,24).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide?
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide has a molecular weight of 453.61 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide is sourced from PubChem (CID 55977873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).