N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide

C20H22N4O4S — CID 52893411

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C20H22N4O4S/c25-17(11-28-16-3-1-15(2-4-16)24(26)27)21-19-23-22-18(29-19)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H,21,23,25)
InChIKeyQUGLTKAFPOPTKY-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.93
Rot. Bonds6

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 52893411) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID52893411
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C20H22N4O4S/c25-17(11-28-16-3-1-15(2-4-16)24(26)27)21-19-23-22-18(29-19)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H,21,23,25)
InChIKeyQUGLTKAFPOPTKY-UHFFFAOYSA-N
XLogP3.93
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-adamantyl)-2-(4-nitrophenoxy)acetamide
CID 4212692
2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217404
N-(1-adamantylmethyl)-2-(4-nitrophenoxy)acetamide
CID 7502123
1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 2895163
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide
CID 29388586
2-(4-nitrophenoxy)-N-(6-oxo-1H-pyridazin-3-yl)acetamide
CID 122145951
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 12525792
N-(4,5-diphenyl-1,3-thiazol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 18279241
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
N-[2-[[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 78802894

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide (CID 52893411) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is QUGLTKAFPOPTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c25-17(11-28-16-3-1-15(2-4-16)24(26)27)21-19-23-22-18(29-19)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H,21,23,25).
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 414.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 52893411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).