[4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone

C11H17BrN4OS — CID 80660823

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C11H17BrN4OS/c1-2-9-10(18-14-13-9)11(17)16-7-5-15(4-3-12)6-8-16/h2-8H2,1H3
InChIKeyXFWOFXDKULWYNI-UHFFFAOYSA-N
MW333.26 g/mol
LogP1.25
Rot. Bonds4

About [4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (PubChem CID 80660823) has the molecular formula C11H17BrN4OS and a molecular weight of 333.26 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
PubChem CID80660823
Molecular FormulaC11H17BrN4OS
Molecular Weight333.26 g/mol
Exact Mass332.03
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C11H17BrN4OS/c1-2-9-10(18-14-13-9)11(17)16-7-5-15(4-3-12)6-8-16/h2-8H2,1H3
InChIKeyXFWOFXDKULWYNI-UHFFFAOYSA-N
XLogP1.25
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95353960
3-[4-(4-propylthiadiazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 65206219
[4-(bromomethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 80678099
(4-ethylthiadiazol-5-yl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 65205038
[4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 80661017
1-(4-ethylthiadiazole-5-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 65205242
4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 46636607
(4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 43074850
(4-ethylthiadiazol-5-yl)-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500686
[4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 114033487
(4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 94083096
(4-ethylthiadiazol-5-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543322

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (CID 80660823) is [4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is CCc1nnsc1C(=O)N1CCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The InChIKey is XFWOFXDKULWYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4OS/c1-2-9-10(18-14-13-9)11(17)16-7-5-15(4-3-12)6-8-16/h2-8H2,1H3.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone has a molecular weight of 333.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is sourced from PubChem (CID 80660823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).