2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide

C17H22BrNOS — CID 4814345

IUPAC2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCc1cccs1
InChIInChI=1S/C17H22BrNOS/c18-17-7-12-4-13(8-17)6-16(5-12,11-17)9-15(20)19-10-14-2-1-3-21-14/h1-3,12-13H,4-11H2,(H,19,20)
InChIKeyGYAUPQIGOSLOAT-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.49
Rot. Bonds4

About 2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide

2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4814345) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4814345
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC Name2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCc1cccs1
InChIInChI=1S/C17H22BrNOS/c18-17-7-12-4-13(8-17)6-16(5-12,11-17)9-15(20)19-10-14-2-1-3-21-14/h1-3,12-13H,4-11H2,(H,19,20)
InChIKeyGYAUPQIGOSLOAT-UHFFFAOYSA-N
XLogP4.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[(2R)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]acetamide
CID 97139042
N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 2805256
[2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8905656
N'-[2-(3-bromo-1-adamantyl)acetyl]-2-naphthalen-1-ylacetohydrazide
CID 75669398
2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 46541541
2-(1-adamantyl)-N-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]acetamide
CID 7779910
2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758631
2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758629
2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide
CID 112729654
2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 102603283
2-(1-adamantyl)-N-benzylacetamide
CID 3560004
2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide
CID 42894383

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide (CID 4814345) is 2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide is O=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCc1cccs1.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is GYAUPQIGOSLOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c18-17-7-12-4-13(8-17)6-16(5-12,11-17)9-15(20)19-10-14-2-1-3-21-14/h1-3,12-13H,4-11H2,(H,19,20).
What are the key properties of 2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide?
2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 368.34 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4814345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).