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

C22H20FN3O2S — CID 46040968

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

N-[3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 46040968) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 46040968
• Molecular Formula: C22H20FN3O2S
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.13
• IUPAC Name: N-[3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cccc(N2CCCN(Cc3ccccc3F)C2=O)c1)c1cccs1
• InChI: InChI=1S/C22H20FN3O2S/c23-19-9-2-1-6-16(19)15-25-11-5-12-26(22(25)28)18-8-3-7-17(14-18)24-21(27)20-10-4-13-29-20/h1-4,6-10,13-14H,5,11-12,15H2,(H,24,27)
• InChIKey: LQWJHBIESRXUHM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (CID 46040968) is N-[3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(N2CCCN(Cc3ccccc3F)C2=O)c1)c1cccs1.

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

The InChIKey is LQWJHBIESRXUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c23-19-9-2-1-6-16(19)15-25-11-5-12-26(22(25)28)18-8-3-7-17(14-18)24-21(27)20-10-4-13-29-20/h1-4,6-10,13-14H,5,11-12,15H2,(H,24,27).

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

N-[3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.97, 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-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46040968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).