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

C13H14BrFN4O2S2 — CID 42975175

IUPACN-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOCCNc1nnc(SCC(=O)Nc2ccc(Br)cc2F)s1
InChIInChI=1S/C13H14BrFN4O2S2/c1-21-5-4-16-12-18-19-13(23-12)22-7-11(20)17-10-3-2-8(14)6-9(10)15/h2-3,6H,4-5,7H2,1H3,(H,16,18)(H,17,20)
InChIKeyGVACUMMZGHWOAW-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.23
Rot. Bonds8

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

N-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 42975175) has the molecular formula C13H14BrFN4O2S2 and a molecular weight of 421.32 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID42975175
Molecular FormulaC13H14BrFN4O2S2
Molecular Weight421.32 g/mol
Exact Mass419.97
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOCCNc1nnc(SCC(=O)Nc2ccc(Br)cc2F)s1
InChIInChI=1S/C13H14BrFN4O2S2/c1-21-5-4-16-12-18-19-13(23-12)22-7-11(20)17-10-3-2-8(14)6-9(10)15/h2-3,6H,4-5,7H2,1H3,(H,16,18)(H,17,20)
InChIKeyGVACUMMZGHWOAW-UHFFFAOYSA-N
XLogP3.23
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7965254
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7485268
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969674
N-(4-acetylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969830
3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832931
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylacetamide
CID 17427141
N-[2-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4819245
N-(2,6-dichloro-3-methylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7485248
N-(2,4-dibromophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23911354
N-(4-bromo-2-fluorophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618111
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2466930
N-(2,4-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2611705

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 42975175) is N-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COCCNc1nnc(SCC(=O)Nc2ccc(Br)cc2F)s1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GVACUMMZGHWOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O2S2/c1-21-5-4-16-12-18-19-13(23-12)22-7-11(20)17-10-3-2-8(14)6-9(10)15/h2-3,6H,4-5,7H2,1H3,(H,16,18)(H,17,20).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 421.32 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 42975175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).