N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide

C18H24N2O4S — CID 108511244

IUPACN-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide
SMILESCC(NC(=O)C(=O)NC1CCS(=O)(=O)C1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H24N2O4S/c1-12(14-7-6-13-4-2-3-5-15(13)10-14)19-17(21)18(22)20-16-8-9-25(23,24)11-16/h6-7,10,12,16H,2-5,8-9,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyHBBCAFHKWYULLC-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.05
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide

N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide (PubChem CID 108511244) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide
PubChem CID108511244
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide
SMILESCC(NC(=O)C(=O)NC1CCS(=O)(=O)C1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H24N2O4S/c1-12(14-7-6-13-4-2-3-5-15(13)10-14)19-17(21)18(22)20-16-8-9-25(23,24)11-16/h6-7,10,12,16H,2-5,8-9,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyHBBCAFHKWYULLC-UHFFFAOYSA-N
XLogP1.05
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.05
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

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732487
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]cyclohexanecarboxamide
CID 127109666
N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]cyclopropanecarboxamide
CID 94487664
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94017297
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
N-(4-tert-butylphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide
CID 108511276
2-(2-methylpiperidin-1-yl)-2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 108511212
(2S)-2-(2,3-dihydro-1H-inden-5-yloxy)-N-[(3R)-1,1-dioxothiolan-3-yl]butanamide
CID 35329287
(2R)-2-amino-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 54995740
cis-(1R,2S)-2-methyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]cyclopropane-1-carboxamide
CID 31442780
(2S)-2-cyclopropyl-2-(dimethylamino)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 97088681
N-(2-bromophenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide
CID 108511313

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide (CID 108511244) is N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide is CC(NC(=O)C(=O)NC1CCS(=O)(=O)C1)c1ccc2c(c1)CCCC2.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide?
The InChIKey is HBBCAFHKWYULLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-12(14-7-6-13-4-2-3-5-15(13)10-14)19-17(21)18(22)20-16-8-9-25(23,24)11-16/h6-7,10,12,16H,2-5,8-9,11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide?
N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide has a molecular weight of 364.47 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide is sourced from PubChem (CID 108511244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).