N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

C26H39N3O5S2 — CID 92667142

About N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 92667142) has the molecular formula C26H39N3O5S2 and a molecular weight of 537.75 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
• PubChem CID: 92667142
• Molecular Formula: C26H39N3O5S2
• Molecular Weight: 537.75 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
• SMILES: C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCSC2CCCCC2)C(=O)CO3)C1
• InChI: InChI=1S/C26H39N3O5S2/c1-19-13-20(2)16-28(15-19)36(32,33)22-9-10-24-23(14-22)29(26(31)18-34-24)17-25(30)27-11-6-12-35-21-7-4-3-5-8-21/h9-10,14,19-21H,3-8,11-13,15-18H2,1-2H3,(H,27,30)/t19-,20+
• InChIKey: GBPZTJWGMDXYNG-BGYRXZFFSA-N
• XLogP: 3.65
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.75
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?

The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 92667142) is N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?

The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCSC2CCCCC2)C(=O)CO3)C1.

What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?

The InChIKey is GBPZTJWGMDXYNG-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H39N3O5S2/c1-19-13-20(2)16-28(15-19)36(32,33)22-9-10-24-23(14-22)29(26(31)18-34-24)17-25(30)27-11-6-12-35-21-7-4-3-5-8-21/h9-10,14,19-21H,3-8,11-13,15-18H2,1-2H3,(H,27,30)/t19-,20+.

What are the key properties of N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?

N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 537.75 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 92667142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).