2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide

C25H30N2O2S — CID 4559327

IUPAC2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C(N)=O)c1
InChIInChI=1S/C25H30N2O2S/c1-14-3-4-15(2)19(5-14)20-13-30-24(22(20)23(26)29)27-21(28)12-25-9-16-6-17(10-25)8-18(7-16)11-25/h3-5,13,16-18H,6-12H2,1-2H3,(H2,26,29)(H,27,28)
InChIKeyKAFPEXCNIZWWSD-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.68
Rot. Bonds5

About 2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide

2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide (PubChem CID 4559327) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide
PubChem CID4559327
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C(N)=O)c1
InChIInChI=1S/C25H30N2O2S/c1-14-3-4-15(2)19(5-14)20-13-30-24(22(20)23(26)29)27-21(28)12-25-9-16-6-17(10-25)8-18(7-16)11-25/h3-5,13,16-18H,6-12H2,1-2H3,(H2,26,29)(H,27,28)
InChIKeyKAFPEXCNIZWWSD-UHFFFAOYSA-N
XLogP5.68
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide (CID 4559327) is 2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide is Cc1ccc(C)c(-c2csc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C(N)=O)c1.
What is the InChIKey of 2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide?
The InChIKey is KAFPEXCNIZWWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-14-3-4-15(2)19(5-14)20-13-30-24(22(20)23(26)29)27-21(28)12-25-9-16-6-17(10-25)8-18(7-16)11-25/h3-5,13,16-18H,6-12H2,1-2H3,(H2,26,29)(H,27,28).
What are the key properties of 2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide?
2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide has a molecular weight of 422.59 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-adamantyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxamide is sourced from PubChem (CID 4559327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).