2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide

C14H15BrN6O3S — CID 133455498

IUPAC2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(CN1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1)Nc1nncs1
InChIInChI=1S/C14H15BrN6O3S/c15-10-1-2-11(21(23)24)12(7-10)20-5-3-19(4-6-20)8-13(22)17-14-18-16-9-25-14/h1-2,7,9H,3-6,8H2,(H,17,18,22)
InChIKeyBBOPWFDWEZQKEB-UHFFFAOYSA-N
MW427.28 g/mol
LogP1.97
Rot. Bonds5

About 2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide

2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 133455498) has the molecular formula C14H15BrN6O3S and a molecular weight of 427.28 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
PubChem CID133455498
Molecular FormulaC14H15BrN6O3S
Molecular Weight427.28 g/mol
Exact Mass426.01
IUPAC Name2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(CN1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1)Nc1nncs1
InChIInChI=1S/C14H15BrN6O3S/c15-10-1-2-11(21(23)24)12(7-10)20-5-3-19(4-6-20)8-13(22)17-14-18-16-9-25-14/h1-2,7,9H,3-6,8H2,(H,17,18,22)
InChIKeyBBOPWFDWEZQKEB-UHFFFAOYSA-N
XLogP1.97
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455565
2-[4-(6-bromoquinolin-2-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455405
2-[4-(2-bromo-4-cyanophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455468
2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455449
2-[4-(5-chloro-2-cyanophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455423
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 17375351
2-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455431
1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine
CID 133453624
2-[4-[4-cyano-2-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455475
N-(4-bromo-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 2960367
2-(4-methylsulfonylpiperazin-1-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 22200280
2-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455494

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide (CID 133455498) is 2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide is O=C(CN1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1)Nc1nncs1.
What is the InChIKey of 2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BBOPWFDWEZQKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6O3S/c15-10-1-2-11(21(23)24)12(7-10)20-5-3-19(4-6-20)8-13(22)17-14-18-16-9-25-14/h1-2,7,9H,3-6,8H2,(H,17,18,22).
What are the key properties of 2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 427.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 133455498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).