N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide

C23H26N4O3S — CID 143160165

IUPACN-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide
SMILESCCCCCC(CC)n1cnc2c(sc3nccc(NC(=O)C4=CCC=CO4)c32)c1=O
InChIInChI=1S/C23H26N4O3S/c1-3-5-6-9-15(4-2)27-14-25-19-18-16(26-21(28)17-10-7-8-13-30-17)11-12-24-22(18)31-20(19)23(27)29/h8,10-15H,3-7,9H2,1-2H3,(H,24,26,28)
InChIKeyQWFVUEDJDXSRKJ-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.29
Rot. Bonds8

About N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide

N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide (PubChem CID 143160165) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide.

Molecular Properties

Compound NameN-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide
PubChem CID143160165
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide
SMILESCCCCCC(CC)n1cnc2c(sc3nccc(NC(=O)C4=CCC=CO4)c32)c1=O
InChIInChI=1S/C23H26N4O3S/c1-3-5-6-9-15(4-2)27-14-25-19-18-16(26-21(28)17-10-7-8-13-30-17)11-12-24-22(18)31-20(19)23(27)29/h8,10-15H,3-7,9H2,1-2H3,(H,24,26,28)
InChIKeyQWFVUEDJDXSRKJ-UHFFFAOYSA-N
XLogP5.29
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide?
The IUPAC name of N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide (CID 143160165) is N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide.
What is the SMILES notation for N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide?
The canonical SMILES for N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide is CCCCCC(CC)n1cnc2c(sc3nccc(NC(=O)C4=CCC=CO4)c32)c1=O.
What is the InChIKey of N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide?
The InChIKey is QWFVUEDJDXSRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-5-6-9-15(4-2)27-14-25-19-18-16(26-21(28)17-10-7-8-13-30-17)11-12-24-22(18)31-20(19)23(27)29/h8,10-15H,3-7,9H2,1-2H3,(H,24,26,28).
What are the key properties of N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide?
N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-octan-3-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl)-4H-pyran-2-carboxamide is sourced from PubChem (CID 143160165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).