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

C17H15FN4OS2 — CID 2437121

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(F)cc1
InChIInChI=1S/C17H15FN4OS2/c18-13-6-8-14(9-7-13)20-15(23)11-24-17-22-21-16(25-17)19-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,21)(H,20,23)
InChIKeyNJACORQKQDDAKQ-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.02
Rot. Bonds7

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

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 2437121) has the molecular formula C17H15FN4OS2 and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID2437121
Molecular FormulaC17H15FN4OS2
Molecular Weight374.47 g/mol
Exact Mass374.07
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(F)cc1
InChIInChI=1S/C17H15FN4OS2/c18-13-6-8-14(9-7-13)20-15(23)11-24-17-22-21-16(25-17)19-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,21)(H,20,23)
InChIKeyNJACORQKQDDAKQ-UHFFFAOYSA-N
XLogP4.02
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 2437121) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is NJACORQKQDDAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS2/c18-13-6-8-14(9-7-13)20-15(23)11-24-17-22-21-16(25-17)19-10-12-4-2-1-3-5-12/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-(4-fluorophenyl)acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 374.47 g/mol, XLogP of 4.02, 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-fluorophenyl)acetamide is sourced from PubChem (CID 2437121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).