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

C22H25FN4OS2 — CID 24519650

IUPAC2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCC(C)CC(NC(=O)CSc1nnc(NCc2ccc(F)cc2)s1)c1ccccc1
InChIInChI=1S/C22H25FN4OS2/c1-15(2)12-19(17-6-4-3-5-7-17)25-20(28)14-29-22-27-26-21(30-22)24-13-16-8-10-18(23)11-9-16/h3-11,15,19H,12-14H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyNDJDVQAXCGKJTF-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.28
Rot. Bonds10

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

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide (PubChem CID 24519650) has the molecular formula C22H25FN4OS2 and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
PubChem CID24519650
Molecular FormulaC22H25FN4OS2
Molecular Weight444.60 g/mol
Exact Mass444.15
IUPAC Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCC(C)CC(NC(=O)CSc1nnc(NCc2ccc(F)cc2)s1)c1ccccc1
InChIInChI=1S/C22H25FN4OS2/c1-15(2)12-19(17-6-4-3-5-7-17)25-20(28)14-29-22-27-26-21(30-22)24-13-16-8-10-18(23)11-9-16/h3-11,15,19H,12-14H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyNDJDVQAXCGKJTF-UHFFFAOYSA-N
XLogP5.28
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide with MolForge

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 9327039
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 30037209
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78761496
N-(1,2-diphenylethyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18092540
2-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 92738396
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27067447
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
CID 30989026
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 9327607
N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24522380
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 35453123

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide (CID 24519650) is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide is CC(C)CC(NC(=O)CSc1nnc(NCc2ccc(F)cc2)s1)c1ccccc1.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide?
The InChIKey is NDJDVQAXCGKJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS2/c1-15(2)12-19(17-6-4-3-5-7-17)25-20(28)14-29-22-27-26-21(30-22)24-13-16-8-10-18(23)11-9-16/h3-11,15,19H,12-14H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide?
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide has a molecular weight of 444.60 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide is sourced from PubChem (CID 24519650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).