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

C24H22FN5O3S — CID 30869674

IUPAC5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CN(Cc1ccco1)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)Nc1ccccc1
InChIInChI=1S/C24H22FN5O3S/c25-18-10-8-17(9-11-18)13-26-23(32)24-29-28-22(34-24)16-30(14-20-7-4-12-33-20)15-21(31)27-19-5-2-1-3-6-19/h1-12H,13-16H2,(H,26,32)(H,27,31)
InChIKeyNOIXKHOONXQLJH-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.84
Rot. Bonds10

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

5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 30869674) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is 5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID30869674
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Name5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CN(Cc1ccco1)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)Nc1ccccc1
InChIInChI=1S/C24H22FN5O3S/c25-18-10-8-17(9-11-18)13-26-23(32)24-29-28-22(34-24)16-30(14-20-7-4-12-33-20)15-21(31)27-19-5-2-1-3-6-19/h1-12H,13-16H2,(H,26,32)(H,27,31)
InChIKeyNOIXKHOONXQLJH-UHFFFAOYSA-N
XLogP3.84
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-Fluoro-N-[2-(2-{[(furan-2-ylmethyl)-carbamoyl]-methyl}-2H-tetrazol-5-yl)-phenyl]-benzamide
CID 648374
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-{[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]-2-furamide
CID 4074362
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
2-{4-Benzyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-furan-2-ylmethyl-acetamide
CID 650429
1-[4-(Furan-2-carbonyl)-piperazin-1-yl]-2-(5-phenylaminomethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 654597
N-Furan-2-ylmethyl-2-phenyl-2-[phenyl-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3216732
[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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 30869674) is 5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(CN(Cc1ccco1)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)Nc1ccccc1.
What is the InChIKey of 5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NOIXKHOONXQLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c25-18-10-8-17(9-11-18)13-26-23(32)24-29-28-22(34-24)16-30(14-20-7-4-12-33-20)15-21(31)27-19-5-2-1-3-6-19/h1-12H,13-16H2,(H,26,32)(H,27,31).
What are the key properties of 5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-anilino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 30869674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).