2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C19H29N3O4S — CID 109003360

IUPAC2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCCN(CC(=O)N1CCN(c2ccccc2OC)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29N3O4S/c1-3-20(16-8-13-27(24,25)15-16)14-19(23)22-11-9-21(10-12-22)17-6-4-5-7-18(17)26-2/h4-7,16H,3,8-15H2,1-2H3
InChIKeyVCOWMDDZPHJJHZ-UHFFFAOYSA-N
MW395.53 g/mol
LogP0.85
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 109003360) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID109003360
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCCN(CC(=O)N1CCN(c2ccccc2OC)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29N3O4S/c1-3-20(16-8-13-27(24,25)15-16)14-19(23)22-11-9-21(10-12-22)17-6-4-5-7-18(17)26-2/h4-7,16H,3,8-15H2,1-2H3
InChIKeyVCOWMDDZPHJJHZ-UHFFFAOYSA-N
XLogP0.85
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]ethanone
CID 108996130
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 92612370
N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949040
N-cyclopentyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159270
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 51224502
N-butan-2-yl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159072
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 9069022
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 78826539
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone
CID 55627454
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
N-ethyl-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45372150
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 119826574

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 109003360) is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is CCN(CC(=O)N1CCN(c2ccccc2OC)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is VCOWMDDZPHJJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-3-20(16-8-13-27(24,25)15-16)14-19(23)22-11-9-21(10-12-22)17-6-4-5-7-18(17)26-2/h4-7,16H,3,8-15H2,1-2H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 395.53 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 109003360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).