N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide

C12H22N4O4S — CID 108527125

IUPACN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide
SMILESCN1CCN(NC(=O)C(=O)N(C)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H22N4O4S/c1-14-4-6-16(7-5-14)13-11(17)12(18)15(2)10-3-8-21(19,20)9-10/h10H,3-9H2,1-2H3,(H,13,17)
InChIKeyQOHBYISNYGUGCH-UHFFFAOYSA-N
MW318.40 g/mol
LogP-2.09
Rot. Bonds2

About N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide

N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide (PubChem CID 108527125) has the molecular formula C12H22N4O4S and a molecular weight of 318.40 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide
PubChem CID108527125
Molecular FormulaC12H22N4O4S
Molecular Weight318.40 g/mol
Exact Mass318.14
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide
SMILESCN1CCN(NC(=O)C(=O)N(C)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H22N4O4S/c1-14-4-6-16(7-5-14)13-11(17)12(18)15(2)10-3-8-21(19,20)9-10/h10H,3-9H2,1-2H3,(H,13,17)
InChIKeyQOHBYISNYGUGCH-UHFFFAOYSA-N
XLogP-2.09
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108505985
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide
CID 108524192
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-pyrrolidin-1-ylpropanamide
CID 110688152
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
2-[(1,1-dioxothiolan-3-yl)-(1-methylpiperidin-4-yl)amino]acetic acid
CID 65059016
N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527105
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110852974
N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108985725
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108527127

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide (CID 108527125) is N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide is CN1CCN(NC(=O)C(=O)N(C)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide?
The InChIKey is QOHBYISNYGUGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4S/c1-14-4-6-16(7-5-14)13-11(17)12(18)15(2)10-3-8-21(19,20)9-10/h10H,3-9H2,1-2H3,(H,13,17).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide?
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide has a molecular weight of 318.40 g/mol, XLogP of -2.09, 2 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)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide is sourced from PubChem (CID 108527125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).