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

C24H29N3O3S — CID 22520656

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

N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 22520656) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 22520656
• Molecular Formula: C24H29N3O3S
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.19
• IUPAC Name: N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: CCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1ccc(OCC)cc1
• InChI: InChI=1S/C24H29N3O3S/c1-4-14-26(17-10-12-18(13-11-17)30-5-2)24(29)21-16(3)20-22(31-21)25-19-9-7-6-8-15-27(19)23(20)28/h10-13H,4-9,14-15H2,1-3H3
• InChIKey: LZNZQVMPENVGMY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 22520656) is N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is CCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1ccc(OCC)cc1.

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

The InChIKey is LZNZQVMPENVGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-4-14-26(17-10-12-18(13-11-17)30-5-2)24(29)21-16(3)20-22(31-21)25-19-9-7-6-8-15-27(19)23(20)28/h10-13H,4-9,14-15H2,1-3H3.

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

N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 22520656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).