N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide

C26H32N2O2S — CID 24682641

IUPACN-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide
SMILESO=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(c1ccccc1)c1cccs1
InChIInChI=1S/C26H32N2O2S/c29-23(28-24(22-8-5-11-31-22)21-6-2-1-3-7-21)9-4-10-27-25(30)26-15-18-12-19(16-26)14-20(13-18)17-26/h1-3,5-8,11,18-20,24H,4,9-10,12-17H2,(H,27,30)(H,28,29)
InChIKeyTYPPVHORDTYTNB-UHFFFAOYSA-N
MW436.62 g/mol
LogP5.07
Rot. Bonds8

About N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide

N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide (PubChem CID 24682641) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide
PubChem CID24682641
Molecular FormulaC26H32N2O2S
Molecular Weight436.62 g/mol
Exact Mass436.22
IUPAC NameN-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide
SMILESO=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(c1ccccc1)c1cccs1
InChIInChI=1S/C26H32N2O2S/c29-23(28-24(22-8-5-11-31-22)21-6-2-1-3-7-21)9-4-10-27-25(30)26-15-18-12-19(16-26)14-20(13-18)17-26/h1-3,5-8,11,18-20,24H,4,9-10,12-17H2,(H,27,30)(H,28,29)
InChIKeyTYPPVHORDTYTNB-UHFFFAOYSA-N
XLogP5.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398026
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] adamantane-1-carboxylate
CID 9017878
N-[3-[[cyclopropyl(phenyl)methyl]amino]-3-oxopropyl]adamantane-1-carboxamide
CID 51295981
N-[3-[(2-amino-2-oxo-1-phenylethyl)amino]-3-oxopropyl]adamantane-1-carboxamide
CID 51308768
phenyl 4-(adamantane-1-carbonylamino)butanoate
CID 18281096
4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide
CID 24683529
3-cyclohexyl-N-[phenyl(thiophen-2-yl)methyl]propanamide
CID 18290416
2-cyclohexyl-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46565052
N-[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 42883960
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543
N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide
CID 9369048
3-(4-hydroxypiperidin-1-yl)-N-[phenyl(thiophen-2-yl)methyl]propanamide
CID 110882838

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide (CID 24682641) is N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide is O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(c1ccccc1)c1cccs1.
What is the InChIKey of N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide?
The InChIKey is TYPPVHORDTYTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2S/c29-23(28-24(22-8-5-11-31-22)21-6-2-1-3-7-21)9-4-10-27-25(30)26-15-18-12-19(16-26)14-20(13-18)17-26/h1-3,5-8,11,18-20,24H,4,9-10,12-17H2,(H,27,30)(H,28,29).
What are the key properties of N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide?
N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide has a molecular weight of 436.62 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide is sourced from PubChem (CID 24682641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).