N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

C11H17BrN4O3S2 — CID 116639673

IUPACN-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2CBr)s1
InChIInChI=1S/C11H17BrN4O3S2/c1-8(17)13-10-14-15-11(20-10)21(18,19)16-6-4-2-3-5-9(16)7-12/h9H,2-7H2,1H3,(H,13,14,17)
InChIKeyQEMQLQUARFIQPP-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.82
Rot. Bonds4

About N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 116639673) has the molecular formula C11H17BrN4O3S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID116639673
Molecular FormulaC11H17BrN4O3S2
Molecular Weight397.32 g/mol
Exact Mass395.99
IUPAC NameN-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2CBr)s1
InChIInChI=1S/C11H17BrN4O3S2/c1-8(17)13-10-14-15-11(20-10)21(18,19)16-6-4-2-3-5-9(16)7-12/h9H,2-7H2,1H3,(H,13,14,17)
InChIKeyQEMQLQUARFIQPP-UHFFFAOYSA-N
XLogP1.82
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 116640179
N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56919403
N-[5-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 27242370
N-[5-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 102783714
N-[5-(3-chloropyrrolidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 113383321
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100566485
N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 22517558
N-[5-[4-(2-oxopropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110665646
N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 106839517
N-[5-(1,3-oxazinan-3-ylsulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 110739746
N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110308658
N-[5-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 106364604

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (CID 116639673) is N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2CBr)s1.
What is the InChIKey of N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is QEMQLQUARFIQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O3S2/c1-8(17)13-10-14-15-11(20-10)21(18,19)16-6-4-2-3-5-9(16)7-12/h9H,2-7H2,1H3,(H,13,14,17).
What are the key properties of N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 397.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 116639673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).