N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide

C25H27N3O4S — CID 42868941

About N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide

N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide (PubChem CID 42868941) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide
• PubChem CID: 42868941
• Molecular Formula: C25H27N3O4S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.17
• IUPAC Name: N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide
• SMILES: COc1cc(CN2CCCN(c3ccc(C)cc3NC(=O)c3cccs3)C2=O)cc(OC)c1
• InChI: InChI=1S/C25H27N3O4S/c1-17-7-8-22(21(12-17)26-24(29)23-6-4-11-33-23)28-10-5-9-27(25(28)30)16-18-13-19(31-2)15-20(14-18)32-3/h4,6-8,11-15H,5,9-10,16H2,1-3H3,(H,26,29)
• InChIKey: SECQSFDJPPEGJC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide (CID 42868941) is N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide is COc1cc(CN2CCCN(c3ccc(C)cc3NC(=O)c3cccs3)C2=O)cc(OC)c1.

What is the InChIKey of N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide?

The InChIKey is SECQSFDJPPEGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-17-7-8-22(21(12-17)26-24(29)23-6-4-11-33-23)28-10-5-9-27(25(28)30)16-18-13-19(31-2)15-20(14-18)32-3/h4,6-8,11-15H,5,9-10,16H2,1-3H3,(H,26,29).

What are the key properties of N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide?

N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42868941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).