2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C17H25N3O3S — CID 30726667

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O3S/c21-17(18-16-6-11-24(22,23)14-16)13-20-9-7-19(8-10-20)12-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,18,21)/t16-/m1/s1
InChIKeyDKVCGZKWSRHEFU-MRXNPFEDSA-N
MW351.47 g/mol
LogP0.11
Rot. Bonds5

About 2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 30726667) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID30726667
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O3S/c21-17(18-16-6-11-24(22,23)14-16)13-20-9-7-19(8-10-20)12-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,18,21)/t16-/m1/s1
InChIKeyDKVCGZKWSRHEFU-MRXNPFEDSA-N
XLogP0.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97077026
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 71911996
2-(4-benzoylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9223139
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110959804
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
3-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026321
N-(1,1-dioxothiolan-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 51170868
3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110986085
4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113107862
1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
CID 27710840
3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 75488694

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 30726667) is 2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(CN1CCN(Cc2ccccc2)CC1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is DKVCGZKWSRHEFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N3O3S/c21-17(18-16-6-11-24(22,23)14-16)13-20-9-7-19(8-10-20)12-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,18,21)/t16-/m1/s1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 351.47 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 30726667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).