N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide

C20H19N3O4S — CID 6568035

IUPACN-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O4S/c24-18-3-1-2-15-14-6-12(9-23(15)18)8-22(10-14)20(28)21-19(25)13-4-5-16-17(7-13)27-11-26-16/h1-5,7,12,14H,6,8-11H2,(H,21,25,28)/t12-,14+/m0/s1
InChIKeyNOAQAUWJUIOHPZ-GXTWGEPZSA-N
MW397.46 g/mol
LogP1.71
Rot. Bonds1

About N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide

N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 6568035) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID6568035
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O4S/c24-18-3-1-2-15-14-6-12(9-23(15)18)8-22(10-14)20(28)21-19(25)13-4-5-16-17(7-13)27-11-26-16/h1-5,7,12,14H,6,8-11H2,(H,21,25,28)/t12-,14+/m0/s1
InChIKeyNOAQAUWJUIOHPZ-GXTWGEPZSA-N
XLogP1.71
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99128991
N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)pyridine-3-carboxamide
CID 3777205
N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide
CID 163073480
N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide
CID 18397875
2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide
CID 6575478
N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3305556
N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide
CID 18823179
(1R,9S)-N-(4-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 133269059
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129276
[(1R)-2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99936210
N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 45370203
N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 71753396

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide (CID 6568035) is N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NOAQAUWJUIOHPZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-18-3-1-2-15-14-6-12(9-23(15)18)8-22(10-14)20(28)21-19(25)13-4-5-16-17(7-13)27-11-26-16/h1-5,7,12,14H,6,8-11H2,(H,21,25,28)/t12-,14+/m0/s1.
What are the key properties of N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide?
N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6568035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).