5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide

C10H12F3N3O2S — CID 91339404

IUPAC5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
SMILESNC(=O)C1CSCC#CC(C(F)(F)F)NCC(=O)N1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)7-2-1-3-19-5-6(9(14)18)16-8(17)4-15-7/h6-7,15H,3-5H2,(H2,14,18)(H,16,17)
InChIKeyLYWPPIYYKBIURL-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.77
Rot. Bonds1

About 5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide

5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide (PubChem CID 91339404) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide.

Molecular Properties

Compound Name5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
PubChem CID91339404
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide
SMILESNC(=O)C1CSCC#CC(C(F)(F)F)NCC(=O)N1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)7-2-1-3-19-5-6(9(14)18)16-8(17)4-15-7/h6-7,15H,3-5H2,(H2,14,18)(H,16,17)
InChIKeyLYWPPIYYKBIURL-UHFFFAOYSA-N
XLogP-0.77
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
The IUPAC name of 5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide (CID 91339404) is 5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide.
What is the SMILES notation for 5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
The canonical SMILES for 5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide is NC(=O)C1CSCC#CC(C(F)(F)F)NCC(=O)N1.
What is the InChIKey of 5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
The InChIKey is LYWPPIYYKBIURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c11-10(12,13)7-2-1-3-19-5-6(9(14)18)16-8(17)4-15-7/h6-7,15H,3-5H2,(H2,14,18)(H,16,17).
What are the key properties of 5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide?
5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide has a molecular weight of 295.29 g/mol, XLogP of -0.77, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-8-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carboxamide is sourced from PubChem (CID 91339404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).