2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone

C18H26N2O4S — CID 78826539

IUPAC2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(CN(CC(=O)N2CCCC2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H26N2O4S/c1-24-17-6-4-15(5-7-17)12-20(16-8-11-25(22,23)14-16)13-18(21)19-9-2-3-10-19/h4-7,16H,2-3,8-14H2,1H3
InChIKeyOJUYDEBESUVZGB-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.31
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone

2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone (PubChem CID 78826539) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
PubChem CID78826539
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(CN(CC(=O)N2CCCC2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H26N2O4S/c1-24-17-6-4-15(5-7-17)12-20(16-8-11-25(22,23)14-16)13-18(21)19-9-2-3-10-19/h4-7,16H,2-3,8-14H2,1H3
InChIKeyOJUYDEBESUVZGB-UHFFFAOYSA-N
XLogP1.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone
CID 35030324
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
CID 46595521
N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)acetamide
CID 51260857
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 46595628
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 55446333
N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 55831232
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone
CID 134007217

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone (CID 78826539) is 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone is COc1ccc(CN(CC(=O)N2CCCC2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone?
The InChIKey is OJUYDEBESUVZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-24-17-6-4-15(5-7-17)12-20(16-8-11-25(22,23)14-16)13-18(21)19-9-2-3-10-19/h4-7,16H,2-3,8-14H2,1H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone?
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 366.48 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78826539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).