N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide

C22H27N5O4S2 — CID 5026007

IUPACN-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc2oc3nnc(SCC(=O)NC45CC6CC(CC(C6)C4)C5)n3c2c1
InChIInChI=1S/C22H27N5O4S2/c1-26(2)33(29,30)16-3-4-18-17(8-16)27-20(31-18)24-25-21(27)32-12-19(28)23-22-9-13-5-14(10-22)7-15(6-13)11-22/h3-4,8,13-15H,5-7,9-12H2,1-2H3,(H,23,28)
InChIKeySHVPYHFFCAFBOM-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.90
Rot. Bonds6

About N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide

N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide (PubChem CID 5026007) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide
PubChem CID5026007
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC NameN-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc2oc3nnc(SCC(=O)NC45CC6CC(CC(C6)C4)C5)n3c2c1
InChIInChI=1S/C22H27N5O4S2/c1-26(2)33(29,30)16-3-4-18-17(8-16)27-20(31-18)24-25-21(27)32-12-19(28)23-22-9-13-5-14(10-22)7-15(6-13)11-22/h3-4,8,13-15H,5-7,9-12H2,1-2H3,(H,23,28)
InChIKeySHVPYHFFCAFBOM-UHFFFAOYSA-N
XLogP2.90
TPSA109.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide (CID 5026007) is N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide is CN(C)S(=O)(=O)c1ccc2oc3nnc(SCC(=O)NC45CC6CC(CC(C6)C4)C5)n3c2c1.
What is the InChIKey of N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide?
The InChIKey is SHVPYHFFCAFBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-26(2)33(29,30)16-3-4-18-17(8-16)27-20(31-18)24-25-21(27)32-12-19(28)23-22-9-13-5-14(10-22)7-15(6-13)11-22/h3-4,8,13-15H,5-7,9-12H2,1-2H3,(H,23,28).
What are the key properties of N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide?
N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[7-(dimethylsulfamoyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 5026007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).