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

C23H24FN5O3S — CID 46376669

IUPAC5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCN1CCN(C(=O)c2ccc(OCc3nnc(C(=O)Nc4ccc(F)cc4)s3)cc2)CC1
InChIInChI=1S/C23H24FN5O3S/c1-2-28-11-13-29(14-12-28)23(31)16-3-9-19(10-4-16)32-15-20-26-27-22(33-20)21(30)25-18-7-5-17(24)6-8-18/h3-10H,2,11-15H2,1H3,(H,25,30)
InChIKeyIQKQJQKQQCXBAA-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.29
Rot. Bonds7

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

5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46376669) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46376669
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCN1CCN(C(=O)c2ccc(OCc3nnc(C(=O)Nc4ccc(F)cc4)s3)cc2)CC1
InChIInChI=1S/C23H24FN5O3S/c1-2-28-11-13-29(14-12-28)23(31)16-3-9-19(10-4-16)32-15-20-26-27-22(33-20)21(30)25-18-7-5-17(24)6-8-18/h3-10H,2,11-15H2,1H3,(H,25,30)
InChIKeyIQKQJQKQQCXBAA-UHFFFAOYSA-N
XLogP3.29
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376660
N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332729
5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332875
N-(4-ethoxyphenyl)-4-(4-ethylpiperazine-1-carbonyl)benzamide
CID 109046298
5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92872154
2-[(4-fluorophenoxy)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 24672806
5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088352
5-propyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327557
5-[(4-fluorophenoxy)methyl]-N-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332856
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816334
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 34197926

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46376669) is 5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CCN1CCN(C(=O)c2ccc(OCc3nnc(C(=O)Nc4ccc(F)cc4)s3)cc2)CC1.
What is the InChIKey of 5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IQKQJQKQQCXBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-2-28-11-13-29(14-12-28)23(31)16-3-9-19(10-4-16)32-15-20-26-27-22(33-20)21(30)25-18-7-5-17(24)6-8-18/h3-10H,2,11-15H2,1H3,(H,25,30).
What are the key properties of 5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46376669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).