5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

C18H21FN6OS2 — CID 30139451

IUPAC5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCc1cc(CN2CCN(Cn3nc(Nc4ccccc4F)sc3=S)CC2)on1
InChIInChI=1S/C18H21FN6OS2/c1-13-10-14(26-22-13)11-23-6-8-24(9-7-23)12-25-18(27)28-17(21-25)20-16-5-3-2-4-15(16)19/h2-5,10H,6-9,11-12H2,1H3,(H,20,21)
InChIKeyVSXYKUSSDNNMBP-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.63
Rot. Bonds6

About 5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 30139451) has the molecular formula C18H21FN6OS2 and a molecular weight of 420.54 g/mol. Its IUPAC name is 5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
PubChem CID30139451
Molecular FormulaC18H21FN6OS2
Molecular Weight420.54 g/mol
Exact Mass420.12
IUPAC Name5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCc1cc(CN2CCN(Cn3nc(Nc4ccccc4F)sc3=S)CC2)on1
InChIInChI=1S/C18H21FN6OS2/c1-13-10-14(26-22-13)11-23-6-8-24(9-7-23)12-25-18(27)28-17(21-25)20-16-5-3-2-4-15(16)19/h2-5,10H,6-9,11-12H2,1H3,(H,20,21)
InChIKeyVSXYKUSSDNNMBP-UHFFFAOYSA-N
XLogP3.63
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 30140334
1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione
CID 30139703
5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 30139597
5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 17473707
4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 30140254
ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate
CID 55735451
4-fluoro-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 32742374
3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2-oxazole
CID 171326405
N-(2-ethoxyphenyl)-2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 30147921
1-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 30139419
5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 134008896
3-[[cyclopropyl(pyridin-4-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 17474759

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (CID 30139451) is 5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is Cc1cc(CN2CCN(Cn3nc(Nc4ccccc4F)sc3=S)CC2)on1.
What is the InChIKey of 5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is VSXYKUSSDNNMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6OS2/c1-13-10-14(26-22-13)11-23-6-8-24(9-7-23)12-25-18(27)28-17(21-25)20-16-5-3-2-4-15(16)19/h2-5,10H,6-9,11-12H2,1H3,(H,20,21).
What are the key properties of 5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 420.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 30139451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).