N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide

C18H22N4O4S — CID 155744844

About N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide

N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide (PubChem CID 155744844) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide.

Molecular Properties

• Compound Name: N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide
• PubChem CID: 155744844
• Molecular Formula: C18H22N4O4S
• Molecular Weight: 390.47 g/mol
• Exact Mass: 390.14
• IUPAC Name: N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide
• SMILES: COc1cc(Cn2cccn2)cc2onc(NS(=O)CC3CCCOC3)c12
• InChI: InChI=1S/C18H22N4O4S/c1-24-15-8-14(10-22-6-3-5-19-22)9-16-17(15)18(20-26-16)21-27(23)12-13-4-2-7-25-11-13/h3,5-6,8-9,13H,2,4,7,10-12H2,1H3,(H,20,21)
• InChIKey: DAKWBWHSAVPGDD-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 91.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.47
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide?

The IUPAC name of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide (CID 155744844) is N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide.

What is the SMILES notation for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide?

The canonical SMILES for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)CC3CCCOC3)c12.

What is the InChIKey of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide?

The InChIKey is DAKWBWHSAVPGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-24-15-8-14(10-22-6-3-5-19-22)9-16-17(15)18(20-26-16)21-27(23)12-13-4-2-7-25-11-13/h3,5-6,8-9,13H,2,4,7,10-12H2,1H3,(H,20,21).

What are the key properties of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide?

N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide has a molecular weight of 390.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide is sourced from PubChem (CID 155744844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).