[3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone

C13H18BrNO2S — CID 81129209

IUPAC[3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
SMILESCOc1ccsc1C(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C13H18BrNO2S/c1-17-11-5-8-18-12(11)13(16)15-7-2-3-10(9-15)4-6-14/h5,8,10H,2-4,6-7,9H2,1H3
InChIKeyFCSXNNCJRQOSNC-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.39
Rot. Bonds4

About [3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone

[3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone (PubChem CID 81129209) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is [3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
PubChem CID81129209
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name[3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
SMILESCOc1ccsc1C(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C13H18BrNO2S/c1-17-11-5-8-18-12(11)13(16)15-7-2-3-10(9-15)4-6-14/h5,8,10H,2-4,6-7,9H2,1H3
InChIKeyFCSXNNCJRQOSNC-UHFFFAOYSA-N
XLogP3.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone;hydrochloride
CID 119484103
(3-methoxythiophen-2-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124596275
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81129669
(3-methoxythiophen-2-yl)-(3-methyl-1,4-diazepan-1-yl)methanone
CID 82245290
[4-(aminomethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81122977
[4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81129658
methyl 1-(3-methoxythiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 78945614
[3-(difluoromethoxy)thiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398975
(2,5-dimethoxyphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62355921
[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 129430320
1-(3-methoxythiophene-2-carbonyl)-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 126774157
1-(3-methoxythiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 81117693

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone?
The IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone (CID 81129209) is [3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone?
The canonical SMILES for [3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone is COc1ccsc1C(=O)N1CCCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone?
The InChIKey is FCSXNNCJRQOSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-17-11-5-8-18-12(11)13(16)15-7-2-3-10(9-15)4-6-14/h5,8,10H,2-4,6-7,9H2,1H3.
What are the key properties of [3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone?
[3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone has a molecular weight of 332.26 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone is sourced from PubChem (CID 81129209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).