3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one

C10H15BrN4OS — CID 108729598

IUPAC3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1nnc(N2CCN(C(=O)CCBr)CC2)s1
InChIInChI=1S/C10H15BrN4OS/c1-8-12-13-10(17-8)15-6-4-14(5-7-15)9(16)2-3-11/h2-7H2,1H3
InChIKeyCMASYTDKWRONND-UHFFFAOYSA-N
MW319.23 g/mol
LogP1.28
Rot. Bonds3

About 3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one

3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 108729598) has the molecular formula C10H15BrN4OS and a molecular weight of 319.23 g/mol. Its IUPAC name is 3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID108729598
Molecular FormulaC10H15BrN4OS
Molecular Weight319.23 g/mol
Exact Mass318.01
IUPAC Name3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1nnc(N2CCN(C(=O)CCBr)CC2)s1
InChIInChI=1S/C10H15BrN4OS/c1-8-12-13-10(17-8)15-6-4-14(5-7-15)9(16)2-3-11/h2-7H2,1H3
InChIKeyCMASYTDKWRONND-UHFFFAOYSA-N
XLogP1.28
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 51.28
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

2,2,2-trifluoro-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753212
4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753352
1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108729587
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753343
4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753347
(4-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753221
2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753330
butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate
CID 108729541
3-(4-ethoxy-3-methoxyphenyl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729503
2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole
CID 80666788
(2-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753220
2-(1H-indol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 122142015

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one (CID 108729598) is 3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one is Cc1nnc(N2CCN(C(=O)CCBr)CC2)s1.
What is the InChIKey of 3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is CMASYTDKWRONND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4OS/c1-8-12-13-10(17-8)15-6-4-14(5-7-15)9(16)2-3-11/h2-7H2,1H3.
What are the key properties of 3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one?
3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 319.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108729598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).