3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide

C24H25N3O7S — CID 15950120

About 3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide

3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide (PubChem CID 15950120) has the molecular formula C24H25N3O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
• PubChem CID: 15950120
• Molecular Formula: C24H25N3O7S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.14
• IUPAC Name: 3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
• SMILES: Cc1cnc(NC(=O)c2cc(Oc3ccc4c(c3)OCCCS4(=O)=O)cc(O[C@@H](C)CO)c2)cn1
• InChI: InChI=1S/C24H25N3O7S/c1-15-12-26-23(13-25-15)27-24(29)17-8-19(33-16(2)14-28)10-20(9-17)34-18-4-5-22-21(11-18)32-6-3-7-35(22,30)31/h4-5,8-13,16,28H,3,6-7,14H2,1-2H3,(H,26,27,29)/t16-/m0/s1
• InChIKey: NWAQLPRYLQFEFO-INIZCTEOSA-N
• XLogP: 3.15
• TPSA: 136.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide?

The IUPAC name of 3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide (CID 15950120) is 3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide.

What is the SMILES notation for 3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide?

The canonical SMILES for 3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide is Cc1cnc(NC(=O)c2cc(Oc3ccc4c(c3)OCCCS4(=O)=O)cc(O[C@@H](C)CO)c2)cn1.

What is the InChIKey of 3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide?

The InChIKey is NWAQLPRYLQFEFO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25N3O7S/c1-15-12-26-23(13-25-15)27-24(29)17-8-19(33-16(2)14-28)10-20(9-17)34-18-4-5-22-21(11-18)32-6-3-7-35(22,30)31/h4-5,8-13,16,28H,3,6-7,14H2,1-2H3,(H,26,27,29)/t16-/m0/s1.

What are the key properties of 3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide?

3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide has a molecular weight of 499.55 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepin-8-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide is sourced from PubChem (CID 15950120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).