N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide

C12H20N2O4S — CID 108505985

IUPACN-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
SMILESCN(C(=O)C(=O)NC1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S/c1-14(10-6-7-19(17,18)8-10)12(16)11(15)13-9-4-2-3-5-9/h9-10H,2-8H2,1H3,(H,13,15)
InChIKeyRRTPIFPKBWCSQJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.31
Rot. Bonds2

About N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide

N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide (PubChem CID 108505985) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide.

Molecular Properties

Compound NameN-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
PubChem CID108505985
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC NameN-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
SMILESCN(C(=O)C(=O)NC1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S/c1-14(10-6-7-19(17,18)8-10)12(16)11(15)13-9-4-2-3-5-9/h9-10H,2-8H2,1H3,(H,13,15)
InChIKeyRRTPIFPKBWCSQJ-UHFFFAOYSA-N
XLogP-0.31
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
N-cyclopentyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108505986
N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527178
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 115573005
1-N-cycloheptyl-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978034
N-cycloheptyl-N'-methyl-N'-(1-methylpiperidin-4-yl)oxamide
CID 108507306
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide
CID 108527125
3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 37249092
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,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108831526

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The IUPAC name of N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide (CID 108505985) is N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide.
What is the SMILES notation for N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The canonical SMILES for N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide is CN(C(=O)C(=O)NC1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The InChIKey is RRTPIFPKBWCSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-14(10-6-7-19(17,18)8-10)12(16)11(15)13-9-4-2-3-5-9/h9-10H,2-8H2,1H3,(H,13,15).
What are the key properties of N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide has a molecular weight of 288.37 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide is sourced from PubChem (CID 108505985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).