6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C20H20N6O2S — CID 18822019

About 6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18822019) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: 6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 18822019
• Molecular Formula: C20H20N6O2S
• Molecular Weight: 408.49 g/mol
• Exact Mass: 408.14
• IUPAC Name: 6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• SMILES: [H]/N=c1\c(C(=O)Nc2nccs2)cc2c(=O)n3cccc(C)c3nc2n1CC(C)C
• InChI: InChI=1S/C20H20N6O2S/c1-11(2)10-26-15(21)13(18(27)24-20-22-6-8-29-20)9-14-17(26)23-16-12(3)5-4-7-25(16)19(14)28/h4-9,11,21H,10H2,1-3H3,(H,22,24,27)/b21-15+
• InChIKey: QFSJDOZFZRFVQU-RCCKNPSSSA-N
• XLogP: 2.80
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.49
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The IUPAC name of 6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18822019) is 6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

What is the SMILES notation for 6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for 6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)Nc2nccs2)cc2c(=O)n3cccc(C)c3nc2n1CC(C)C.

What is the InChIKey of 6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The InChIKey is QFSJDOZFZRFVQU-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-11(2)10-26-15(21)13(18(27)24-20-22-6-8-29-20)9-14-17(26)23-16-12(3)5-4-7-25(16)19(14)28/h4-9,11,21H,10H2,1-3H3,(H,22,24,27)/b21-15+.

What are the key properties of 6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 408.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-(1,3-thiazol-2-yl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 18822019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).