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

C22H32N4O3S — CID 46433709

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

4-methyl-N-(2-methyl-2-morpholin-4-ylbutyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 46433709) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 4-methyl-N-(2-methyl-2-morpholin-4-ylbutyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-(2-methyl-2-morpholin-4-ylbutyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 46433709
• Molecular Formula: C22H32N4O3S
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.22
• IUPAC Name: 4-methyl-N-(2-methyl-2-morpholin-4-ylbutyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: CCC(C)(CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)N1CCOCC1
• InChI: InChI=1S/C22H32N4O3S/c1-4-22(3,25-10-12-29-13-11-25)14-23-19(27)18-15(2)17-20(30-18)24-16-8-6-5-7-9-26(16)21(17)28/h4-14H2,1-3H3,(H,23,27)
• InChIKey: ZTVJHDXADGQYBR-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-(2-methyl-2-morpholin-4-ylbutyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 46433709) is 4-methyl-N-(2-methyl-2-morpholin-4-ylbutyl)-2-oxo-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-N-(2-methyl-2-morpholin-4-ylbutyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for 4-methyl-N-(2-methyl-2-morpholin-4-ylbutyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is CCC(C)(CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)N1CCOCC1.

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

The InChIKey is ZTVJHDXADGQYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-4-22(3,25-10-12-29-13-11-25)14-23-19(27)18-15(2)17-20(30-18)24-16-8-6-5-7-9-26(16)21(17)28/h4-14H2,1-3H3,(H,23,27).

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

4-methyl-N-(2-methyl-2-morpholin-4-ylbutyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(2-methyl-2-morpholin-4-ylbutyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 46433709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).