[4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone

C12H15Br2NO2S — CID 82701558

IUPAC[4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone
SMILESO=C(c1sccc1Br)N1CCC(OCCBr)CC1
InChIInChI=1S/C12H15Br2NO2S/c13-4-7-17-9-1-5-15(6-2-9)12(16)11-10(14)3-8-18-11/h3,8-9H,1-2,4-7H2
InChIKeyASEIARLGCAPKOU-UHFFFAOYSA-N
MW397.13 g/mol
LogP3.53
Rot. Bonds4

About [4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone

[4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone (PubChem CID 82701558) has the molecular formula C12H15Br2NO2S and a molecular weight of 397.13 g/mol. Its IUPAC name is [4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone
PubChem CID82701558
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Name[4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone
SMILESO=C(c1sccc1Br)N1CCC(OCCBr)CC1
InChIInChI=1S/C12H15Br2NO2S/c13-4-7-17-9-1-5-15(6-2-9)12(16)11-10(14)3-8-18-11/h3,8-9H,1-2,4-7H2
InChIKeyASEIARLGCAPKOU-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 53.53
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

N-[[1-(3-bromothiophene-2-carbonyl)piperidin-4-yl]methyl]acetamide
CID 113223577
1-(3-bromothiophene-2-carbonyl)-N-ethylpiperidine-4-carboxamide
CID 60777066
[4-(2-bromoethoxy)piperidin-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 114561107
(3-bromothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562122
(3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone
CID 80677244
(3-bromothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 62613244
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 82701843
4-(2-bromoethoxy)-1-(3-bromothiophen-2-yl)sulfonylpiperidine
CID 82701018
(3-bromothiophen-2-yl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801052
(3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106839081
[4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672782
1-(3-bromothiophene-2-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038674

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone?
The IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone (CID 82701558) is [4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone?
The canonical SMILES for [4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone is O=C(c1sccc1Br)N1CCC(OCCBr)CC1.
What is the InChIKey of [4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone?
The InChIKey is ASEIARLGCAPKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c13-4-7-17-9-1-5-15(6-2-9)12(16)11-10(14)3-8-18-11/h3,8-9H,1-2,4-7H2.
What are the key properties of [4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone?
[4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone has a molecular weight of 397.13 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone is sourced from PubChem (CID 82701558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).