4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C26H26N4O3S — CID 52700526

About 4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 52700526) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 52700526
• Molecular Formula: C26H26N4O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.17
• IUPAC Name: 4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)NCc2ccc(OCc3ccccn3)cc2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C26H26N4O3S/c1-17-22-25(29-21-8-3-2-6-14-30(21)26(22)32)34-23(17)24(31)28-15-18-9-11-20(12-10-18)33-16-19-7-4-5-13-27-19/h4-5,7,9-13H,2-3,6,8,14-16H2,1H3,(H,28,31)
• InChIKey: NKTJYXMZOSVTON-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of 4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 52700526) is 4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for 4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for 4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NCc2ccc(OCc3ccccn3)cc2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of 4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is NKTJYXMZOSVTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17-22-25(29-21-8-3-2-6-14-30(21)26(22)32)34-23(17)24(31)28-15-18-9-11-20(12-10-18)33-16-19-7-4-5-13-27-19/h4-5,7,9-13H,2-3,6,8,14-16H2,1H3,(H,28,31).

What are the key properties of 4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 52700526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).