2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide

C19H19FN4OS2 — CID 8633024

IUPAC2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
SMILESCc1ccccc1CCNC(=O)CSc1nnc(Nc2cccc(F)c2)s1
InChIInChI=1S/C19H19FN4OS2/c1-13-5-2-3-6-14(13)9-10-21-17(25)12-26-19-24-23-18(27-19)22-16-8-4-7-15(20)11-16/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,23)
InChIKeyDFVBURGCNMSEJB-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.18
Rot. Bonds8

About 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide

2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide (PubChem CID 8633024) has the molecular formula C19H19FN4OS2 and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
PubChem CID8633024
Molecular FormulaC19H19FN4OS2
Molecular Weight402.52 g/mol
Exact Mass402.10
IUPAC Name2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
SMILESCc1ccccc1CCNC(=O)CSc1nnc(Nc2cccc(F)c2)s1
InChIInChI=1S/C19H19FN4OS2/c1-13-5-2-3-6-14(13)9-10-21-17(25)12-26-19-24-23-18(27-19)22-16-8-4-7-15(20)11-16/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,23)
InChIKeyDFVBURGCNMSEJB-UHFFFAOYSA-N
XLogP4.18
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 8674152
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8674038
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
N-(3-ethoxypropyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17406991
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8633071
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2644921
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8674251
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18194114
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55375050
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 8674116
N,N-diethyl-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17451366
N-methyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 7378195

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide (CID 8633024) is 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide is Cc1ccccc1CCNC(=O)CSc1nnc(Nc2cccc(F)c2)s1.
What is the InChIKey of 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide?
The InChIKey is DFVBURGCNMSEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4OS2/c1-13-5-2-3-6-14(13)9-10-21-17(25)12-26-19-24-23-18(27-19)22-16-8-4-7-15(20)11-16/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,23).
What are the key properties of 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide?
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide has a molecular weight of 402.52 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 8633024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).