2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

C23H27N5OS — CID 3397316

IUPAC2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nn12
InChIInChI=1S/C23H27N5OS/c1-2-19-25-26-22-28(19)27-21(30-22)17-3-5-18(6-4-17)24-20(29)13-23-10-14-7-15(11-23)9-16(8-14)12-23/h3-6,14-16H,2,7-13H2,1H3,(H,24,29)
InChIKeyYILUMCFCSVOIFX-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.96
Rot. Bonds5

About 2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (PubChem CID 3397316) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
PubChem CID3397316
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nn12
InChIInChI=1S/C23H27N5OS/c1-2-19-25-26-22-28(19)27-21(30-22)17-3-5-18(6-4-17)24-20(29)13-23-10-14-7-15(11-23)9-16(8-14)12-23/h3-6,14-16H,2,7-13H2,1H3,(H,24,29)
InChIKeyYILUMCFCSVOIFX-UHFFFAOYSA-N
XLogP4.96
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-adamantyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 3158012
2-(4-chlorophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4665615
2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4013795
2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
CID 3672853
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391
2-(1-adamantyl)-N-pyridin-4-ylacetamide
CID 2971527
2-(4-bromophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylpropanamide
CID 17335776
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide
CID 50811060
5-(4-bromophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4021489
N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 3942625
2-(1-adamantyl)-N-(4-aminophenyl)acetamide
CID 79987888
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 5034588

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (CID 3397316) is 2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is CCc1nnc2sc(-c3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nn12.
What is the InChIKey of 2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The InChIKey is YILUMCFCSVOIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-2-19-25-26-22-28(19)27-21(30-22)17-3-5-18(6-4-17)24-20(29)13-23-10-14-7-15(11-23)9-16(8-14)12-23/h3-6,14-16H,2,7-13H2,1H3,(H,24,29).
What are the key properties of 2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide has a molecular weight of 421.57 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is sourced from PubChem (CID 3397316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).