4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide

C18H15FN4O2S2 — CID 1292135

IUPAC4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
SMILESCC(=O)Nc1nnc(SCc2ccc(C(=O)Nc3ccccc3F)cc2)s1
InChIInChI=1S/C18H15FN4O2S2/c1-11(24)20-17-22-23-18(27-17)26-10-12-6-8-13(9-7-12)16(25)21-15-5-3-2-4-14(15)19/h2-9H,10H2,1H3,(H,21,25)(H,20,22,24)
InChIKeyJZPAWLZCTWNGFX-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.18
Rot. Bonds6

About 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide

4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide (PubChem CID 1292135) has the molecular formula C18H15FN4O2S2 and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
PubChem CID1292135
Molecular FormulaC18H15FN4O2S2
Molecular Weight402.48 g/mol
Exact Mass402.06
IUPAC Name4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
SMILESCC(=O)Nc1nnc(SCc2ccc(C(=O)Nc3ccccc3F)cc2)s1
InChIInChI=1S/C18H15FN4O2S2/c1-11(24)20-17-22-23-18(27-17)26-10-12-6-8-13(9-7-12)16(25)21-15-5-3-2-4-14(15)19/h2-9H,10H2,1H3,(H,21,25)(H,20,22,24)
InChIKeyJZPAWLZCTWNGFX-UHFFFAOYSA-N
XLogP4.18
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

Bcr-abl Inhibitor II
CID 3320547
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3-[(trifluoroacetyl)amino]benzamide
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N1-(1,3,4-thiadiazol-2-yl)-2-(benzoylamino)benzamide
CID 2806491
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
N-(4-Acetylphenyl)-2-((5-amino-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 2038919
N-(5-{[(7-Methyl-4-oxo-1,4-dihydroquinolin-2-YL)methyl]sulfanyl}-1,3,4-thiadiazol-2-YL)butanamide
CID 16030548
N-(5-{[(5,8-Dimethyl-4-oxo-1,4-dihydroquinolin-2-YL)methyl]sulfanyl}-1,3,4-thiadiazol-2-YL)-4-methylbenzamide
CID 16030594
N-(5-tert-Butyl-[1,3,4]thiadiazol-2-yl)-3-isobutyrylamino-benzamide
CID 891134
N-(2-fluorophenyl)-4-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}benzamide
CID 977269
3-Isobutyrylamino-N-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1080674
2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1462669
4-methyl-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 1547875

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide?
The IUPAC name of 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide (CID 1292135) is 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide.
What is the SMILES notation for 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide?
The canonical SMILES for 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide is CC(=O)Nc1nnc(SCc2ccc(C(=O)Nc3ccccc3F)cc2)s1.
What is the InChIKey of 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide?
The InChIKey is JZPAWLZCTWNGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2S2/c1-11(24)20-17-22-23-18(27-17)26-10-12-6-8-13(9-7-12)16(25)21-15-5-3-2-4-14(15)19/h2-9H,10H2,1H3,(H,21,25)(H,20,22,24).
What are the key properties of 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide?
4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide has a molecular weight of 402.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide is sourced from PubChem (CID 1292135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).