2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide

C12H13FN4OS2 — CID 30580573

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
SMILESCc1cc(CNC(=O)CSc2nnc(N)s2)ccc1F
InChIInChI=1S/C12H13FN4OS2/c1-7-4-8(2-3-9(7)13)5-15-10(18)6-19-12-17-16-11(14)20-12/h2-4H,5-6H2,1H3,(H2,14,16)(H,15,18)
InChIKeyBETNHURPXZJFEY-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.98
Rot. Bonds5

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide (PubChem CID 30580573) has the molecular formula C12H13FN4OS2 and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
PubChem CID30580573
Molecular FormulaC12H13FN4OS2
Molecular Weight312.40 g/mol
Exact Mass312.05
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
SMILESCc1cc(CNC(=O)CSc2nnc(N)s2)ccc1F
InChIInChI=1S/C12H13FN4OS2/c1-7-4-8(2-3-9(7)13)5-15-10(18)6-19-12-17-16-11(14)20-12/h2-4H,5-6H2,1H3,(H2,14,16)(H,15,18)
InChIKeyBETNHURPXZJFEY-UHFFFAOYSA-N
XLogP1.98
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 30619760
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695416
N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 29304367
N-[(4-fluoro-3-methylphenyl)methyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31169146
2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 66218348
N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 51066194
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 30999700
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 17393461
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41297615
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 37017604
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
CID 9199610
N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4030588

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide (CID 30580573) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide is Cc1cc(CNC(=O)CSc2nnc(N)s2)ccc1F.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
The InChIKey is BETNHURPXZJFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS2/c1-7-4-8(2-3-9(7)13)5-15-10(18)6-19-12-17-16-11(14)20-12/h2-4H,5-6H2,1H3,(H2,14,16)(H,15,18).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide has a molecular weight of 312.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 30580573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).