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

C18H18N4O2S — CID 163073480

IUPACN-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1cccnc1
InChIInChI=1S/C18H18N4O2S/c23-16-5-1-4-15-14-7-12(10-22(15)16)9-21(11-14)18(25)20-17(24)13-3-2-6-19-8-13/h1-6,8,12,14H,7,9-11H2,(H,20,24,25)/t12-,14-/m1/s1
InChIKeyGQHUSONDURUMQW-TZMCWYRMSA-N
MW354.44 g/mol
LogP1.38
Rot. Bonds1

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

N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide (PubChem CID 163073480) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide
PubChem CID163073480
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1cccnc1
InChIInChI=1S/C18H18N4O2S/c23-16-5-1-4-15-14-7-12(10-22(15)16)9-21(11-14)18(25)20-17(24)13-3-2-6-19-8-13/h1-6,8,12,14H,7,9-11H2,(H,20,24,25)/t12-,14-/m1/s1
InChIKeyGQHUSONDURUMQW-TZMCWYRMSA-N
XLogP1.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)pyridine-3-carboxamide
CID 3777205
4-chloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide
CID 44821173
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
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-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 15995914
N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 45370203
(1S,9S)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 765006
(1R,9S)-N-(4-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 133269059
methyl 4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]benzoate
CID 3827692
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide (CID 163073480) is N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide is O=C(NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1cccnc1.
What is the InChIKey of N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide?
The InChIKey is GQHUSONDURUMQW-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-16-5-1-4-15-14-7-12(10-22(15)16)9-21(11-14)18(25)20-17(24)13-3-2-6-19-8-13/h1-6,8,12,14H,7,9-11H2,(H,20,24,25)/t12-,14-/m1/s1.
What are the key properties of N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide?
N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 163073480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).