5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C22H19FN4O2S — CID 30705215

IUPAC5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(CN(Cc2ccccc2)Cc2ccco2)s1
InChIInChI=1S/C22H19FN4O2S/c23-17-8-10-18(11-9-17)24-21(28)22-26-25-20(30-22)15-27(14-19-7-4-12-29-19)13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,24,28)
InChIKeyRPJFFMUNLLPMSK-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.72
Rot. Bonds8

About 5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 30705215) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID30705215
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(CN(Cc2ccccc2)Cc2ccco2)s1
InChIInChI=1S/C22H19FN4O2S/c23-17-8-10-18(11-9-17)24-21(28)22-26-25-20(30-22)15-27(14-19-7-4-12-29-19)13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,24,28)
InChIKeyRPJFFMUNLLPMSK-UHFFFAOYSA-N
XLogP4.72
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-{5-[(4-Fluoro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-[4-(furan-2-carbonyl)-piperazin-1-yl]-ethanone
CID 653683
2-[(2-Fluoro-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-N-furan-2-ylmethyl-2-phenyl-acetamide
CID 3216730
N-{[5-({[(3-Fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}furan-2-carboxamide
CID 4074952
N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
CID 5189191
N-{[5-({[(4-Methylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}furan-2-carboxamide
CID 4589681
[1,2,3]Thiadiazole-4-carboxylic acid (benzylcarbamoyl-furan-2-yl-methyl)-(2-fluoro-phenyl)-amide
CID 3221995
N-{[5-({[(2-Fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}furan-2-carboxamide
CID 3528446
N-{[5-({[(4-Fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}furan-2-carboxamide
CID 4289380
[1,2,3]Thiadiazole-4-carboxylic acid [(4-fluoro-benzylcarbamoyl)-furan-2-yl-methyl]-phenyl-amide
CID 24761922
1-[(5-ethyl-2-furyl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide
CID 24817026
2-[benzyl(furan-2-ylmethyl)amino]-N-(2,3-difluorophenyl)acetamide
CID 156786219
2-[benzyl(furan-2-ylmethyl)amino]-N-(2-fluorophenyl)acetamide
CID 156786220

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 30705215) is 5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc(CN(Cc2ccccc2)Cc2ccco2)s1.
What is the InChIKey of 5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RPJFFMUNLLPMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c23-17-8-10-18(11-9-17)24-21(28)22-26-25-20(30-22)15-27(14-19-7-4-12-29-19)13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,24,28).
What are the key properties of 5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 30705215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).