5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C22H25N5O3S — CID 136858650

About 5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 136858650) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• PubChem CID: 136858650
• Molecular Formula: C22H25N5O3S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.17
• IUPAC Name: 5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• SMILES: CSCCC(NC(=O)c1noc2c1CC(C)CC2)c1cc(=O)[nH]c(-c2ccccn2)n1
• InChI: InChI=1S/C22H25N5O3S/c1-13-6-7-18-14(11-13)20(27-30-18)22(29)25-15(8-10-31-2)17-12-19(28)26-21(24-17)16-5-3-4-9-23-16/h3-5,9,12-13,15H,6-8,10-11H2,1-2H3,(H,25,29)(H,24,26,28)
• InChIKey: HXHBMTXWDCEGOA-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?

The IUPAC name of 5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 136858650) is 5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

What is the SMILES notation for 5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?

The canonical SMILES for 5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CSCCC(NC(=O)c1noc2c1CC(C)CC2)c1cc(=O)[nH]c(-c2ccccn2)n1.

What is the InChIKey of 5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?

The InChIKey is HXHBMTXWDCEGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-13-6-7-18-14(11-13)20(27-30-18)22(29)25-15(8-10-31-2)17-12-19(28)26-21(24-17)16-5-3-4-9-23-16/h3-5,9,12-13,15H,6-8,10-11H2,1-2H3,(H,25,29)(H,24,26,28).

What are the key properties of 5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?

5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 136858650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).