1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone

C21H27FN2O4S — CID 18094876

IUPAC1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone
SMILESCc1cc(C(=O)CN(C)CCOc2ccc(F)cc2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H27FN2O4S/c1-15-12-20(16(2)24(15)18-8-11-29(26,27)14-18)21(25)13-23(3)9-10-28-19-6-4-17(22)5-7-19/h4-7,12,18H,8-11,13-14H2,1-3H3
InChIKeyDMKLQQQYOWGIOM-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.80
Rot. Bonds8

About 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone

1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone (PubChem CID 18094876) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone
PubChem CID18094876
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone
SMILESCc1cc(C(=O)CN(C)CCOc2ccc(F)cc2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H27FN2O4S/c1-15-12-20(16(2)24(15)18-8-11-29(26,27)14-18)21(25)13-23(3)9-10-28-19-6-4-17(22)5-7-19/h4-7,12,18H,8-11,13-14H2,1-3H3
InChIKeyDMKLQQQYOWGIOM-UHFFFAOYSA-N
XLogP2.80
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone
CID 86983921
2-(4-chlorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7816192
2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18094063
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663769
1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 8604729
4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 42900532
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 26050918
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone
CID 18094455
2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8579813
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 110655106
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
4-O-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851556

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone?
The IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone (CID 18094876) is 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone.
What is the SMILES notation for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone?
The canonical SMILES for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone is Cc1cc(C(=O)CN(C)CCOc2ccc(F)cc2)c(C)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone?
The InChIKey is DMKLQQQYOWGIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-15-12-20(16(2)24(15)18-8-11-29(26,27)14-18)21(25)13-23(3)9-10-28-19-6-4-17(22)5-7-19/h4-7,12,18H,8-11,13-14H2,1-3H3.
What are the key properties of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone?
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone has a molecular weight of 422.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[2-(4-fluorophenoxy)ethyl-methylamino]ethanone is sourced from PubChem (CID 18094876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).