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

C24H25N3O2S — CID 46070617

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

N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 46070617) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 46070617
• Molecular Formula: C24H25N3O2S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.17
• IUPAC Name: N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(C)c(CN2CCCN(c3cccc(NC(=O)c4cccs4)c3)C2=O)c1
• InChI: InChI=1S/C24H25N3O2S/c1-17-9-10-18(2)19(14-17)16-26-11-5-12-27(24(26)29)21-7-3-6-20(15-21)25-23(28)22-8-4-13-30-22/h3-4,6-10,13-15H,5,11-12,16H2,1-2H3,(H,25,28)
• InChIKey: GBNTWWILPPUDHK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (CID 46070617) is N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is Cc1ccc(C)c(CN2CCCN(c3cccc(NC(=O)c4cccs4)c3)C2=O)c1.

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

The InChIKey is GBNTWWILPPUDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-17-9-10-18(2)19(14-17)16-26-11-5-12-27(24(26)29)21-7-3-6-20(15-21)25-23(28)22-8-4-13-30-22/h3-4,6-10,13-15H,5,11-12,16H2,1-2H3,(H,25,28).

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

N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46070617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).