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

C17H14BrFN4OS2 — CID 2380629

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H14BrFN4OS2/c18-12-6-7-14(13(19)8-12)21-15(24)10-25-17-23-22-16(26-17)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,22)(H,21,24)
InChIKeyZUGWRODOEVXTKQ-UHFFFAOYSA-N
MW453.36 g/mol
LogP4.78
Rot. Bonds7

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

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 2380629) has the molecular formula C17H14BrFN4OS2 and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID2380629
Molecular FormulaC17H14BrFN4OS2
Molecular Weight453.36 g/mol
Exact Mass451.98
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H14BrFN4OS2/c18-12-6-7-14(13(19)8-12)21-15(24)10-25-17-23-22-16(26-17)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,22)(H,21,24)
InChIKeyZUGWRODOEVXTKQ-UHFFFAOYSA-N
XLogP4.78
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Bromo-3-methylphenyl)-3-{5-[ethyl(phenyl)amino]-1,3,4-thiadiazol-2-YL}urea
CID 16016841
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CID 16248481
1-[4-Bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155525500
N-(5-((2-((4-bromophenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-2-fluorobenzamide
CID 1227915
1-(4-Bromo-2-fluorophenyl)-3-{5-[ethyl(phenyl)amino]-1,3,4-thiadiazol-2-YL}urea
CID 16016845
N-(4-fluorobenzyl)-2-((5-(3-phenylureido)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 18578470
N-[3-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 36135894
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 1025541
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 2107366
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 2465391
N-[5-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 3586071
2-bromo-N-(5-((2-oxo-2-(phenylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (CID 2380629) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(Br)cc1F.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is ZUGWRODOEVXTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4OS2/c18-12-6-7-14(13(19)8-12)21-15(24)10-25-17-23-22-16(26-17)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,22)(H,21,24).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 453.36 g/mol, XLogP of 4.78, 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-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 2380629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).