3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide

C15H25N3O5S — CID 108961203

IUPAC3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCC(=O)N1CCN(C(=O)C(C)(C)C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H25N3O5S/c1-11(19)17-5-7-18(8-6-17)14(21)15(2,3)13(20)16-12-4-9-24(22,23)10-12/h12H,4-10H2,1-3H3,(H,16,20)
InChIKeyONMDMWIDFIANJO-UHFFFAOYSA-N
MW359.45 g/mol
LogP-0.99
Rot. Bonds3

About 3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide

3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108961203) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108961203
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Name3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCC(=O)N1CCN(C(=O)C(C)(C)C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H25N3O5S/c1-11(19)17-5-7-18(8-6-17)14(21)15(2,3)13(20)16-12-4-9-24(22,23)10-12/h12H,4-10H2,1-3H3,(H,16,20)
InChIKeyONMDMWIDFIANJO-UHFFFAOYSA-N
XLogP-0.99
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
CID 108959841
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108964695
1-acetyl-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-4-carboxamide
CID 110673345
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108964648
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
CID 45493551
N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide
CID 2424807

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide (CID 108961203) is 3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide is CC(=O)N1CCN(C(=O)C(C)(C)C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is ONMDMWIDFIANJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5S/c1-11(19)17-5-7-18(8-6-17)14(21)15(2,3)13(20)16-12-4-9-24(22,23)10-12/h12H,4-10H2,1-3H3,(H,16,20).
What are the key properties of 3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide?
3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 359.45 g/mol, XLogP of -0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108961203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).