5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C22H23FN4O3S — CID 46332875

IUPAC5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-14(2)11-12-24-20(28)15-3-7-17(8-4-15)25-21(29)22-27-26-19(31-22)13-30-18-9-5-16(23)6-10-18/h3-10,14H,11-13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyPBQVNAIKWUZBBI-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.28
Rot. Bonds9

About 5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332875) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332875
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-14(2)11-12-24-20(28)15-3-7-17(8-4-15)25-21(29)22-27-26-19(31-22)13-30-18-9-5-16(23)6-10-18/h3-10,14H,11-13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyPBQVNAIKWUZBBI-UHFFFAOYSA-N
XLogP4.28
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376660
5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92872154
5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327478
5-[(4-fluorophenoxy)methyl]-N-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332856
5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332454
5-[[4-[(4-fluorobenzoyl)amino]phenoxy]methyl]-N-(3-methylbutyl)-1,2-oxazole-3-carboxamide
CID 53110056
5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332642
5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376669
5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332748
5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332552
5-[[(4-fluorobenzoyl)amino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099830
N-(4-fluorophenyl)-5-[[(4-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099798

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332875) is 5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is CC(C)CCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PBQVNAIKWUZBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-14(2)11-12-24-20(28)15-3-7-17(8-4-15)25-21(29)22-27-26-19(31-22)13-30-18-9-5-16(23)6-10-18/h3-10,14H,11-13H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).