N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide

C22H25N5O4S — CID 22108544

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 22108544) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
• PubChem CID: 22108544
• Molecular Formula: C22H25N5O4S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.16
• IUPAC Name: N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
• SMILES: Cc1ccc(NC(=O)Cn2cnc3ncccc3c2=O)cc1S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C22H25N5O4S/c1-16-8-9-17(13-19(16)32(30,31)27-11-4-2-3-5-12-27)25-20(28)14-26-15-24-21-18(22(26)29)7-6-10-23-21/h6-10,13,15H,2-5,11-12,14H2,1H3,(H,25,28)
• InChIKey: WPYRGSAWAJQSLS-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide?

The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide (CID 22108544) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide.

What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide?

The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide is Cc1ccc(NC(=O)Cn2cnc3ncccc3c2=O)cc1S(=O)(=O)N1CCCCCC1.

What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide?

The InChIKey is WPYRGSAWAJQSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-16-8-9-17(13-19(16)32(30,31)27-11-4-2-3-5-12-27)25-20(28)14-26-15-24-21-18(22(26)29)7-6-10-23-21/h6-10,13,15H,2-5,11-12,14H2,1H3,(H,25,28).

What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide?

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 455.54 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 22108544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).