1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one

C15H22BrNOS — CID 116639623

IUPAC1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCCCCC1CBr
InChIInChI=1S/C15H22BrNOS/c16-12-13-6-2-1-3-10-17(13)15(18)9-4-7-14-8-5-11-19-14/h5,8,11,13H,1-4,6-7,9-10,12H2
InChIKeyKYEVNQVSTBGZES-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.24
Rot. Bonds5

About 1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one

1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 116639623) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID116639623
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCCCCC1CBr
InChIInChI=1S/C15H22BrNOS/c16-12-13-6-2-1-3-10-17(13)15(18)9-4-7-14-8-5-11-19-14/h5,8,11,13H,1-4,6-7,9-10,12H2
InChIKeyKYEVNQVSTBGZES-UHFFFAOYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 79541205
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95603055
1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96578134
5-[3-oxo-3-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propyl]-1,2-oxazol-3-one
CID 70743338
1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80659467
1-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 103352144
1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996955
3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one
CID 70733559
ethyl (3R)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxylate
CID 51681583
(2R)-2-(2-hydroxyethyl)-N-(3-thiophen-2-ylpropyl)piperidine-1-carboxamide
CID 97335931
1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95569607
1-[2-(1-aminoethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119435747

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one (CID 116639623) is 1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)N1CCCCCC1CBr.
What is the InChIKey of 1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is KYEVNQVSTBGZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c16-12-13-6-2-1-3-10-17(13)15(18)9-4-7-14-8-5-11-19-14/h5,8,11,13H,1-4,6-7,9-10,12H2.
What are the key properties of 1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 344.32 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 116639623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).