2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide

C16H18F2N4O2S2 — CID 145168351

IUPAC2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCNC(=S)CCCCc1nnc(NC(=O)Cc2ccc(F)c(O)c2F)s1
InChIInChI=1S/C16H18F2N4O2S2/c1-19-12(25)4-2-3-5-13-21-22-16(26-13)20-11(23)8-9-6-7-10(17)15(24)14(9)18/h6-7,24H,2-5,8H2,1H3,(H,19,25)(H,20,22,23)
InChIKeyJLGPRBJXYXHEOR-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.96
Rot. Bonds8

About 2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 145168351) has the molecular formula C16H18F2N4O2S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID145168351
Molecular FormulaC16H18F2N4O2S2
Molecular Weight400.48 g/mol
Exact Mass400.08
IUPAC Name2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCNC(=S)CCCCc1nnc(NC(=O)Cc2ccc(F)c(O)c2F)s1
InChIInChI=1S/C16H18F2N4O2S2/c1-19-12(25)4-2-3-5-13-21-22-16(26-13)20-11(23)8-9-6-7-10(17)15(24)14(9)18/h6-7,24H,2-5,8H2,1H3,(H,19,25)(H,20,22,23)
InChIKeyJLGPRBJXYXHEOR-UHFFFAOYSA-N
XLogP2.96
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 139565335
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate
CID 71534293
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 18198073
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
methyl 4-[5-[[2-(4-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796331
2-fluoro-N-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 55551720
2,3,4-trifluoro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 108808572
2-(1H-indol-3-yl)-N-[5-[4-[5-[[2-(1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90165468
N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 82176715
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 23819133

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 145168351) is 2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide is CNC(=S)CCCCc1nnc(NC(=O)Cc2ccc(F)c(O)c2F)s1.
What is the InChIKey of 2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JLGPRBJXYXHEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2S2/c1-19-12(25)4-2-3-5-13-21-22-16(26-13)20-11(23)8-9-6-7-10(17)15(24)14(9)18/h6-7,24H,2-5,8H2,1H3,(H,19,25)(H,20,22,23).
What are the key properties of 2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 400.48 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-3-hydroxyphenyl)-N-[5-[5-(methylamino)-5-sulfanylidenepentyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 145168351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).