N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide

C23H21F2N3O2S — CID 46070314

About N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide

N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide (PubChem CID 46070314) has the molecular formula C23H21F2N3O2S and a molecular weight of 441.50 g/mol. Its IUPAC name is N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide
• PubChem CID: 46070314
• Molecular Formula: C23H21F2N3O2S
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.13
• IUPAC Name: N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(N2CCCN(Cc3c(F)cccc3F)C2=O)c(NC(=O)c2cccs2)c1
• InChI: InChI=1S/C23H21F2N3O2S/c1-15-8-9-20(19(13-15)26-22(29)21-7-3-12-31-21)28-11-4-10-27(23(28)30)14-16-17(24)5-2-6-18(16)25/h2-3,5-9,12-13H,4,10-11,14H2,1H3,(H,26,29)
• InChIKey: PXZMFCXKVOXLGO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide (CID 46070314) is N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide is Cc1ccc(N2CCCN(Cc3c(F)cccc3F)C2=O)c(NC(=O)c2cccs2)c1.

What is the InChIKey of N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide?

The InChIKey is PXZMFCXKVOXLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2S/c1-15-8-9-20(19(13-15)26-22(29)21-7-3-12-31-21)28-11-4-10-27(23(28)30)14-16-17(24)5-2-6-18(16)25/h2-3,5-9,12-13H,4,10-11,14H2,1H3,(H,26,29).

What are the key properties of N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide?

N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46070314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).