2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide

C17H15BrN4OS2 — CID 4853418

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1cccc(Br)c1
InChIInChI=1S/C17H15BrN4OS2/c18-13-7-4-8-14(9-13)20-15(23)11-24-17-22-21-16(25-17)19-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,21)(H,20,23)
InChIKeyZGSOWBCBDUKONB-UHFFFAOYSA-N
MW435.37 g/mol
LogP4.64
Rot. Bonds7

About 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide (PubChem CID 4853418) has the molecular formula C17H15BrN4OS2 and a molecular weight of 435.37 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
PubChem CID4853418
Molecular FormulaC17H15BrN4OS2
Molecular Weight435.37 g/mol
Exact Mass433.99
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1cccc(Br)c1
InChIInChI=1S/C17H15BrN4OS2/c18-13-7-4-8-14(9-13)20-15(23)11-24-17-22-21-16(25-17)19-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,21)(H,20,23)
InChIKeyZGSOWBCBDUKONB-UHFFFAOYSA-N
XLogP4.64
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)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

2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61410338
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27067447
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4618133
N-(3-bromophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23856029
N-(3-acetylphenyl)-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17433020
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 4855656
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7855296
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 4800003
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2608160
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 5193892
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 4855657
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide (CID 4853418) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide is O=C(CSc1nnc(NCc2ccccc2)s1)Nc1cccc(Br)c1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
The InChIKey is ZGSOWBCBDUKONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS2/c18-13-7-4-8-14(9-13)20-15(23)11-24-17-22-21-16(25-17)19-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,21)(H,20,23).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide has a molecular weight of 435.37 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 4853418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).