N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide

C24H32N4O3S — CID 121109843

IUPACN'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCC1CCN(C2CCSC2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C24H32N4O3S/c29-21-4-3-18-13-19(12-17-2-1-8-28(21)22(17)18)26-24(31)23(30)25-14-16-5-9-27(10-6-16)20-7-11-32-15-20/h12-13,16,20H,1-11,14-15H2,(H,25,30)(H,26,31)
InChIKeyFVCWFZDFIRAWJR-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.18
Rot. Bonds4

About N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide

N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide (PubChem CID 121109843) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
PubChem CID121109843
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC NameN'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCC1CCN(C2CCSC2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C24H32N4O3S/c29-21-4-3-18-13-19(12-17-2-1-8-28(21)22(17)18)26-24(31)23(30)25-14-16-5-9-27(10-6-16)20-7-11-32-15-20/h12-13,16,20H,1-11,14-15H2,(H,25,30)(H,26,31)
InChIKeyFVCWFZDFIRAWJR-UHFFFAOYSA-N
XLogP2.18
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109844
N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107875
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 121108041
N-(2-hydroxyethyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823284
N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 100684134
N-(3-hydroxypropyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 18578029
N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107876
N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624160
N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide
CID 91814292
N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823321
N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90521039
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 121107805

Frequently Asked Questions

What is the IUPAC name of N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide (CID 121109843) is N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide is O=C(NCC1CCN(C2CCSC2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
The InChIKey is FVCWFZDFIRAWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c29-21-4-3-18-13-19(12-17-2-1-8-28(21)22(17)18)26-24(31)23(30)25-14-16-5-9-27(10-6-16)20-7-11-32-15-20/h12-13,16,20H,1-11,14-15H2,(H,25,30)(H,26,31).
What are the key properties of N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide?
N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide has a molecular weight of 456.61 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 121109843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).