N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide

C17H31N3O4S — CID 108527178

IUPACN-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
SMILESCN(C)CCN(C(=O)C(=O)NC1CCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H31N3O4S/c1-19(2)10-11-20(15-9-12-25(23,24)13-15)17(22)16(21)18-14-7-5-3-4-6-8-14/h14-15H,3-13H2,1-2H3,(H,18,21)
InChIKeyRUPJCXRGLOWYTN-UHFFFAOYSA-N
MW373.52 g/mol
LogP0.40
Rot. Bonds5

About N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide

N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide (PubChem CID 108527178) has the molecular formula C17H31N3O4S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide.

Molecular Properties

Compound NameN-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
PubChem CID108527178
Molecular FormulaC17H31N3O4S
Molecular Weight373.52 g/mol
Exact Mass373.20
IUPAC NameN-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
SMILESCN(C)CCN(C(=O)C(=O)NC1CCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H31N3O4S/c1-19(2)10-11-20(15-9-12-25(23,24)13-15)17(22)16(21)18-14-7-5-3-4-6-8-14/h14-15H,3-13H2,1-2H3,(H,18,21)
InChIKeyRUPJCXRGLOWYTN-UHFFFAOYSA-N
XLogP0.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108505986
N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108505985
(Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108835603
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
CID 108515684
N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide
CID 108965235
N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]propanamide
CID 113140503
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 108518470
N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527172
N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527205
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

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
The IUPAC name of N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide (CID 108527178) is N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide.
What is the SMILES notation for N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
The canonical SMILES for N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide is CN(C)CCN(C(=O)C(=O)NC1CCCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
The InChIKey is RUPJCXRGLOWYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4S/c1-19(2)10-11-20(15-9-12-25(23,24)13-15)17(22)16(21)18-14-7-5-3-4-6-8-14/h14-15H,3-13H2,1-2H3,(H,18,21).
What are the key properties of N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide has a molecular weight of 373.52 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide is sourced from PubChem (CID 108527178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).