2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide

C16H23FN2O4S — CID 47024784

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(C)C2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C16H23FN2O4S/c1-11(12-4-5-15(23-3)14(17)8-12)18-16(20)9-19(2)13-6-7-24(21,22)10-13/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,18,20)
InChIKeyBIJLNQGTVDSXBY-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.13
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide (PubChem CID 47024784) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
PubChem CID47024784
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(C)C2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C16H23FN2O4S/c1-11(12-4-5-15(23-3)14(17)8-12)18-16(20)9-19(2)13-6-7-24(21,22)10-13/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,18,20)
InChIKeyBIJLNQGTVDSXBY-UHFFFAOYSA-N
XLogP1.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51073903
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 129418914
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184140
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184138
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793246
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 46828553
1-cyclopentyl-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 38163692
5-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62966105
1-cyclohexyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 47010316
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 46809808
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949949
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 17434804

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide (CID 47024784) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)CN(C)C2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide?
The InChIKey is BIJLNQGTVDSXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-11(12-4-5-15(23-3)14(17)8-12)18-16(20)9-19(2)13-6-7-24(21,22)10-13/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,18,20).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide has a molecular weight of 358.44 g/mol, XLogP of 1.13, 6 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)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 47024784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).