N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide

C20H29NOS — CID 19585483

IUPACN-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCCC(NC(=O)c1cc(C)c(C)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H29NOS/c1-4-18(21-19(22)17-5-12(2)13(3)23-17)20-9-14-6-15(10-20)8-16(7-14)11-20/h5,14-16,18H,4,6-11H2,1-3H3,(H,21,22)
InChIKeyMIKOGMRCXJZXOF-UHFFFAOYSA-N
MW331.52 g/mol
LogP5.09
Rot. Bonds4

About N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide

N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide (PubChem CID 19585483) has the molecular formula C20H29NOS and a molecular weight of 331.52 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide
PubChem CID19585483
Molecular FormulaC20H29NOS
Molecular Weight331.52 g/mol
Exact Mass331.20
IUPAC NameN-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCCC(NC(=O)c1cc(C)c(C)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H29NOS/c1-4-18(21-19(22)17-5-12(2)13(3)23-17)20-9-14-6-15(10-20)8-16(7-14)11-20/h5,14-16,18H,4,6-11H2,1-3H3,(H,21,22)
InChIKeyMIKOGMRCXJZXOF-UHFFFAOYSA-N
XLogP5.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide (CID 19585483) is N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide is CCC(NC(=O)c1cc(C)c(C)s1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is MIKOGMRCXJZXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NOS/c1-4-18(21-19(22)17-5-12(2)13(3)23-17)20-9-14-6-15(10-20)8-16(7-14)11-20/h5,14-16,18H,4,6-11H2,1-3H3,(H,21,22).
What are the key properties of N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide?
N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 331.52 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 19585483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).