[4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone

C13H19BrN2OS — CID 80661017

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone
SMILESCCc1ccsc1C(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C13H19BrN2OS/c1-2-11-3-10-18-12(11)13(17)16-8-6-15(5-4-14)7-9-16/h3,10H,2,4-9H2,1H3
InChIKeyUKYYWLARFOUGNC-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.46
Rot. Bonds4

About [4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone (PubChem CID 80661017) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone
PubChem CID80661017
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone
SMILESCCc1ccsc1C(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C13H19BrN2OS/c1-2-11-3-10-18-12(11)13(17)16-8-6-15(5-4-14)7-9-16/h3,10H,2,4-9H2,1H3
InChIKeyUKYYWLARFOUGNC-UHFFFAOYSA-N
XLogP2.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.46
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

[4-(azetidin-3-yl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 66202716
[3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 80667681
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 80660823
1-(3-ethylthiophene-2-carbonyl)piperidine-4-carbothioamide
CID 79975013
[4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 114033487
4-(3-ethylthiophene-2-carbonyl)piperazine-2,6-dione
CID 66085872
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
(3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone
CID 79974966
6-(3-ethylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175481
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-ethylthiophen-2-yl)methanone;hydrochloride
CID 119625339
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone
CID 80665316
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 55996666

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone (CID 80661017) is [4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone is CCc1ccsc1C(=O)N1CCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone?
The InChIKey is UKYYWLARFOUGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-2-11-3-10-18-12(11)13(17)16-8-6-15(5-4-14)7-9-16/h3,10H,2,4-9H2,1H3.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone has a molecular weight of 331.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone is sourced from PubChem (CID 80661017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).