2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide

C25H28N2OS — CID 4286477

IUPAC2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C#N)c1
InChIInChI=1S/C25H28N2OS/c1-15-3-4-16(2)20(5-15)22-14-29-24(21(22)13-26)27-23(28)12-25-9-17-6-18(10-25)8-19(7-17)11-25/h3-5,14,17-19H,6-12H2,1-2H3,(H,27,28)
InChIKeyUYYPPEKOMLCYNA-UHFFFAOYSA-N
MW404.58 g/mol
LogP6.45
Rot. Bonds4

About 2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide

2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide (PubChem CID 4286477) has the molecular formula C25H28N2OS and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide
PubChem CID4286477
Molecular FormulaC25H28N2OS
Molecular Weight404.58 g/mol
Exact Mass404.19
IUPAC Name2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C#N)c1
InChIInChI=1S/C25H28N2OS/c1-15-3-4-16(2)20(5-15)22-14-29-24(21(22)13-26)27-23(28)12-25-9-17-6-18(10-25)8-19(7-17)11-25/h3-5,14,17-19H,6-12H2,1-2H3,(H,27,28)
InChIKeyUYYPPEKOMLCYNA-UHFFFAOYSA-N
XLogP6.45
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide
CID 4559327
2-(1-adamantyl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 3340169
4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4748172
ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2960383
N-(2,5-dimethylphenyl)-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetamide
CID 9034291
2-(1-adamantyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122297738
N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide
CID 2225550
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755342
2-(1-adamantyl)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 108770065
2-(3-hydroxy-1-adamantyl)-N-(2-hydroxy-4-methylphenyl)acetamide
CID 24540776
N-[3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]propanamide
CID 2971084
2-(1-adamantyl)-N-(2,6-dihydroxyphenyl)acetamide
CID 139249629

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide (CID 4286477) is 2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide is Cc1ccc(C)c(-c2csc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C#N)c1.
What is the InChIKey of 2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide?
The InChIKey is UYYPPEKOMLCYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2OS/c1-15-3-4-16(2)20(5-15)22-14-29-24(21(22)13-26)27-23(28)12-25-9-17-6-18(10-25)8-19(7-17)11-25/h3-5,14,17-19H,6-12H2,1-2H3,(H,27,28).
What are the key properties of 2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide?
2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide has a molecular weight of 404.58 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]acetamide is sourced from PubChem (CID 4286477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).