N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide

C22H19F2N3O2S — CID 46069805

About N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide

N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 46069805) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 46069805
• Molecular Formula: C22H19F2N3O2S
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.12
• IUPAC Name: N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1ccccc1N1CCCN(Cc2ccc(F)c(F)c2)C1=O)c1cccs1
• InChI: InChI=1S/C22H19F2N3O2S/c23-16-9-8-15(13-17(16)24)14-26-10-4-11-27(22(26)29)19-6-2-1-5-18(19)25-21(28)20-7-3-12-30-20/h1-3,5-9,12-13H,4,10-11,14H2,(H,25,28)
• InChIKey: XFVZNBQDXUBOBV-UHFFFAOYSA-N
• XLogP: 5.11
• 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	427.48
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (CID 46069805) is N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccccc1N1CCCN(Cc2ccc(F)c(F)c2)C1=O)c1cccs1.

What is the InChIKey of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

The InChIKey is XFVZNBQDXUBOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c23-16-9-8-15(13-17(16)24)14-26-10-4-11-27(22(26)29)19-6-2-1-5-18(19)25-21(28)20-7-3-12-30-20/h1-3,5-9,12-13H,4,10-11,14H2,(H,25,28).

What are the key properties of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46069805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).