[4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

C12H18BrN3OS — CID 114033487

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCN(CCBr)CC2)s1
InChIInChI=1S/C12H18BrN3OS/c1-9-11(18-10(2)14-9)12(17)16-7-5-15(4-3-13)6-8-16/h3-8H2,1-2H3
InChIKeyJRRFJFKITIQSQF-UHFFFAOYSA-N
MW332.27 g/mol
LogP1.91
Rot. Bonds3

About [4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 114033487) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID114033487
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCN(CCBr)CC2)s1
InChIInChI=1S/C12H18BrN3OS/c1-9-11(18-10(2)14-9)12(17)16-7-5-15(4-3-13)6-8-16/h3-8H2,1-2H3
InChIKeyJRRFJFKITIQSQF-UHFFFAOYSA-N
XLogP1.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone
CID 71790539
cyclopropyl-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 32890593
cyclopentyl-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 36515172
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138385268
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23881320
[4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 80661017
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 80660823
2-[2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915185
7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922355
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343357
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 103807604
aziridin-1-yl-(2-chloro-4-methyl-1,3-thiazol-5-yl)methanone
CID 130629090

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 114033487) is [4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCN(CCBr)CC2)s1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is JRRFJFKITIQSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3OS/c1-9-11(18-10(2)14-9)12(17)16-7-5-15(4-3-13)6-8-16/h3-8H2,1-2H3.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 332.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 114033487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).