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

C23H30N4O3S — CID 121109844

IUPACN'-(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
SMILESO=C(NCC1CCN(C2CCSC2)CC1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C23H30N4O3S/c28-20-12-17-11-18(10-16-2-1-6-27(20)21(16)17)25-23(30)22(29)24-13-15-3-7-26(8-4-15)19-5-9-31-14-19/h10-11,15,19H,1-9,12-14H2,(H,24,29)(H,25,30)
InChIKeyPRECFUDETZMIIO-UHFFFAOYSA-N
MW442.59 g/mol
LogP1.79
Rot. Bonds4

About 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

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 (PubChem CID 121109844) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-(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
PubChem CID121109844
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN'-(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
SMILESO=C(NCC1CCN(C2CCSC2)CC1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C23H30N4O3S/c28-20-12-17-11-18(10-16-2-1-6-27(20)21(16)17)25-23(30)22(29)24-13-15-3-7-26(8-4-15)19-5-9-31-14-19/h10-11,15,19H,1-9,12-14H2,(H,24,29)(H,25,30)
InChIKeyPRECFUDETZMIIO-UHFFFAOYSA-N
XLogP1.79
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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'-(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
N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 100684134
N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109804
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'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624160
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'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide
CID 91814292
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-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 7384488

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCC1CCN(C2CCSC2)CC1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2.
What is the InChIKey of 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?
The InChIKey is PRECFUDETZMIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c28-20-12-17-11-18(10-16-2-1-6-27(20)21(16)17)25-23(30)22(29)24-13-15-3-7-26(8-4-15)19-5-9-31-14-19/h10-11,15,19H,1-9,12-14H2,(H,24,29)(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 442.59 g/mol, XLogP of 1.79, 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[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 121109844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).