N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide

C18H25N3O5S — CID 108949040

IUPACN-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCOc1ccccc1N1CCN(C(=O)CC(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H25N3O5S/c1-26-16-5-3-2-4-15(16)20-7-9-21(10-8-20)18(23)12-17(22)19-14-6-11-27(24,25)13-14/h2-5,14H,6-13H2,1H3,(H,19,22)
InChIKeyPTALDQROXLVDSF-UHFFFAOYSA-N
MW395.48 g/mol
LogP0.04
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide

N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide (PubChem CID 108949040) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
PubChem CID108949040
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCOc1ccccc1N1CCN(C(=O)CC(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H25N3O5S/c1-26-16-5-3-2-4-15(16)20-7-9-21(10-8-20)18(23)12-17(22)19-14-6-11-27(24,25)13-14/h2-5,14H,6-13H2,1H3,(H,19,22)
InChIKeyPTALDQROXLVDSF-UHFFFAOYSA-N
XLogP0.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 9249253
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249256
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109003360
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 18532804
N-(2,6-difluorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950547
N-cyclopentyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17452485
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 9069022
N-cyclopentyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159270
3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113119754
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 139008471
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 N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide (CID 108949040) is N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide is COc1ccccc1N1CCN(C(=O)CC(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide?
The InChIKey is PTALDQROXLVDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-26-16-5-3-2-4-15(16)20-7-9-21(10-8-20)18(23)12-17(22)19-14-6-11-27(24,25)13-14/h2-5,14H,6-13H2,1H3,(H,19,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide?
N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide has a molecular weight of 395.48 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 108949040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).