3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide

C17H22BrNOS — CID 134056530

IUPAC3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide
SMILESCc1ccsc1CNC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C17H22BrNOS/c1-11-2-3-21-14(11)9-19-15(20)16-5-12-4-13(6-16)8-17(18,7-12)10-16/h2-3,12-13H,4-10H2,1H3,(H,19,20)
InChIKeyALAWLXLXSXOHLH-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.41
Rot. Bonds3

About 3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide

3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide (PubChem CID 134056530) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is 3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide
PubChem CID134056530
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC Name3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide
SMILESCc1ccsc1CNC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C17H22BrNOS/c1-11-2-3-21-14(11)9-19-15(20)16-5-12-4-13(6-16)8-17(18,7-12)10-16/h2-3,12-13H,4-10H2,1H3,(H,19,20)
InChIKeyALAWLXLXSXOHLH-UHFFFAOYSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide
CID 32958884
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
CID 78533747
(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165
3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide
CID 55632666
(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
CID 99848104
3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide
CID 24549089
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
CID 55342373
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
N-[(3-methylthiophen-2-yl)methyl]adamantan-1-amine chloride
CID 53350965
(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide
CID 7732542

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide (CID 134056530) is 3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide is Cc1ccsc1CNC(=O)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide?
The InChIKey is ALAWLXLXSXOHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-11-2-3-21-14(11)9-19-15(20)16-5-12-4-13(6-16)8-17(18,7-12)10-16/h2-3,12-13H,4-10H2,1H3,(H,19,20).
What are the key properties of 3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide?
3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide has a molecular weight of 368.34 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 134056530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).