2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide

C22H26N6O2S — CID 25372817

About 2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide

2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide (PubChem CID 25372817) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide
• PubChem CID: 25372817
• Molecular Formula: C22H26N6O2S
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.18
• IUPAC Name: 2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide
• SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnc(SC)nc2)CC1
• InChI: InChI=1S/C22H26N6O2S/c1-30-19-6-4-3-5-18(19)21(29)26-20-7-10-25-28(20)17-8-11-27(12-9-17)15-16-13-23-22(31-2)24-14-16/h3-7,10,13-14,17H,8-9,11-12,15H2,1-2H3,(H,26,29)
• InChIKey: KPLUGNIXXKGUTI-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide?

The IUPAC name of 2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide (CID 25372817) is 2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide.

What is the SMILES notation for 2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide?

The canonical SMILES for 2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide is COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnc(SC)nc2)CC1.

What is the InChIKey of 2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide?

The InChIKey is KPLUGNIXXKGUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-30-19-6-4-3-5-18(19)21(29)26-20-7-10-25-28(20)17-8-11-27(12-9-17)15-16-13-23-22(31-2)24-14-16/h3-7,10,13-14,17H,8-9,11-12,15H2,1-2H3,(H,26,29).

What are the key properties of 2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide?

2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide has a molecular weight of 438.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 25372817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).