N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide

C24H22N4O2S — CID 42868661

About N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide

N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 42868661) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide
• PubChem CID: 42868661
• Molecular Formula: C24H22N4O2S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.15
• IUPAC Name: N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide
• SMILES: N#Cc1ccccc1CN1CCCN(c2ccc(NC(=O)Cc3cccs3)cc2)C1=O
• InChI: InChI=1S/C24H22N4O2S/c25-16-18-5-1-2-6-19(18)17-27-12-4-13-28(24(27)30)21-10-8-20(9-11-21)26-23(29)15-22-7-3-14-31-22/h1-3,5-11,14H,4,12-13,15,17H2,(H,26,29)
• InChIKey: LILHODWIGVXPEQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide (CID 42868661) is N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide is N#Cc1ccccc1CN1CCCN(c2ccc(NC(=O)Cc3cccs3)cc2)C1=O.

What is the InChIKey of N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide?

The InChIKey is LILHODWIGVXPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c25-16-18-5-1-2-6-19(18)17-27-12-4-13-28(24(27)30)21-10-8-20(9-11-21)26-23(29)15-22-7-3-14-31-22/h1-3,5-11,14H,4,12-13,15,17H2,(H,26,29).

What are the key properties of N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide?

N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 430.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 42868661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).