N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide

C22H32N4O2S — CID 4169838

IUPACN-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide
SMILESO=C(CNC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)NC1CCCCCCC1
InChIInChI=1S/C22H32N4O2S/c27-20(24-18-7-4-2-1-3-5-8-18)12-23-22(29)25-13-16-11-17(15-25)19-9-6-10-21(28)26(19)14-16/h6,9-10,16-18H,1-5,7-8,11-15H2,(H,23,29)(H,24,27)
InChIKeyDUOKIYXKWYZNDD-UHFFFAOYSA-N
MW416.59 g/mol
LogP2.37
Rot. Bonds3

About N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide

N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide (PubChem CID 4169838) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide
PubChem CID4169838
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide
SMILESO=C(CNC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)NC1CCCCCCC1
InChIInChI=1S/C22H32N4O2S/c27-20(24-18-7-4-2-1-3-5-8-18)12-23-22(29)25-13-16-11-17(15-25)19-9-6-10-21(28)26(19)14-16/h6,9-10,16-18H,1-5,7-8,11-15H2,(H,23,29)(H,24,27)
InChIKeyDUOKIYXKWYZNDD-UHFFFAOYSA-N
XLogP2.37
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 45370203
(1R)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 154809041
(1S,9S)-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 124775453
N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 5304879
N-(cyclohexylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide
CID 3403651
6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 5304884
2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid
CID 907172
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740
(1S,9R)-6-oxo-N-[6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]hexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 71618839
methyl 4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]benzoate
CID 3827692
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide?
The IUPAC name of N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide (CID 4169838) is N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide.
What is the SMILES notation for N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide?
The canonical SMILES for N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide is O=C(CNC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide?
The InChIKey is DUOKIYXKWYZNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c27-20(24-18-7-4-2-1-3-5-8-18)12-23-22(29)25-13-16-11-17(15-25)19-9-6-10-21(28)26(19)14-16/h6,9-10,16-18H,1-5,7-8,11-15H2,(H,23,29)(H,24,27).
What are the key properties of N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide?
N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide has a molecular weight of 416.59 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide is sourced from PubChem (CID 4169838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).