5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C25H23FN4OS — CID 52713887

IUPAC5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(CN(Cc2ccccc2)Cc2ccccc2)s1
InChIInChI=1S/C25H23FN4OS/c26-22-13-11-19(12-14-22)15-27-24(31)25-29-28-23(32-25)18-30(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-14H,15-18H2,(H,27,31)
InChIKeyQHJJSPAHHCVMSF-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.81
Rot. Bonds9

About 5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 52713887) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID52713887
Molecular FormulaC25H23FN4OS
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC Name5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(CN(Cc2ccccc2)Cc2ccccc2)s1
InChIInChI=1S/C25H23FN4OS/c26-22-13-11-19(12-14-22)15-27-24(31)25-29-28-23(32-25)18-30(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-14H,15-18H2,(H,27,31)
InChIKeyQHJJSPAHHCVMSF-UHFFFAOYSA-N
XLogP4.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(dibenzylamino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52560599
5-[[cyclopropyl(methyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30891887
5-[[benzyl(methyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944645
N-[(4-fluorophenyl)methyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 110899163
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
5-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86927881
5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55840392
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
2-N-(4-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353728
5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 97189418
N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593628
N-[(4-fluorophenyl)methyl]-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 42891438

Frequently Asked Questions

What is the IUPAC name of 5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 52713887) is 5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nnc(CN(Cc2ccccc2)Cc2ccccc2)s1.
What is the InChIKey of 5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QHJJSPAHHCVMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS/c26-22-13-11-19(12-14-22)15-27-24(31)25-29-28-23(32-25)18-30(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-14H,15-18H2,(H,27,31).
What are the key properties of 5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 52713887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).