2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide

C20H19FN4O3S — CID 46353780

IUPAC2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCC(C)Oc1ccc(CNC(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H19FN4O3S/c1-12(2)28-16-9-3-13(4-10-16)11-22-17(26)19-24-25-20(29-19)18(27)23-15-7-5-14(21)6-8-15/h3-10,12H,11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyLYXTWXHAEQNFJD-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.65
Rot. Bonds7

About 2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide

2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 46353780) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID46353780
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCC(C)Oc1ccc(CNC(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H19FN4O3S/c1-12(2)28-16-9-3-13(4-10-16)11-22-17(26)19-24-25-20(29-19)18(27)23-15-7-5-14(21)6-8-15/h3-10,12H,11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyLYXTWXHAEQNFJD-UHFFFAOYSA-N
XLogP3.65
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(4-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353728
5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332642
5-N-[(3-fluorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353695
5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353697
5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319810
5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319988
N-[(4-fluorophenyl)methyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 87005885
1-N-benzyl-4-N-(4-propan-2-yloxyphenyl)benzene-1,4-dicarboxamide
CID 109046741
5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353997
4-(propan-2-ylcarbamoylamino)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55829604
5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353635
5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099787

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide (CID 46353780) is 2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide is CC(C)Oc1ccc(CNC(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is LYXTWXHAEQNFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-12(2)28-16-9-3-13(4-10-16)11-22-17(26)19-24-25-20(29-19)18(27)23-15-7-5-14(21)6-8-15/h3-10,12H,11H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 414.46 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 46353780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).