N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide

C18H28N2O4S — CID 108509114

IUPACN'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide
SMILESCC(NC(=O)C(=O)NC1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N2O4S/c1-11(18-7-12-4-13(8-18)6-14(5-12)9-18)19-16(21)17(22)20-15-2-3-25(23,24)10-15/h11-15H,2-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyNOCVQIIXGKMEKD-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.01
Rot. Bonds3

About N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide

N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide (PubChem CID 108509114) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide.

Molecular Properties

Compound NameN'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide
PubChem CID108509114
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC NameN'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide
SMILESCC(NC(=O)C(=O)NC1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N2O4S/c1-11(18-7-12-4-13(8-18)6-14(5-12)9-18)19-16(21)17(22)20-15-2-3-25(23,24)10-15/h11-15H,2-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyNOCVQIIXGKMEKD-UHFFFAOYSA-N
XLogP1.01
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(1-adamantyl)ethyl]-N-cyclohexyloxamide
CID 108504332
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N'-[1-(1-adamantyl)ethyl]-N-(1-benzylpiperidin-4-yl)oxamide
CID 108509213
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
N-[1-(1-adamantyl)ethyl]-2-methoxypropanamide
CID 47300282
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N'-[1-(1-adamantyl)ethyl]-N-butyloxamide
CID 108505075
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide
CID 108511244
4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991603

Frequently Asked Questions

What is the IUPAC name of N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide?
The IUPAC name of N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide (CID 108509114) is N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide.
What is the SMILES notation for N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide?
The canonical SMILES for N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide is CC(NC(=O)C(=O)NC1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide?
The InChIKey is NOCVQIIXGKMEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-11(18-7-12-4-13(8-18)6-14(5-12)9-18)19-16(21)17(22)20-15-2-3-25(23,24)10-15/h11-15H,2-10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide?
N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide has a molecular weight of 368.50 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1-adamantyl)ethyl]-N-(1,1-dioxothiolan-3-yl)oxamide is sourced from PubChem (CID 108509114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).