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

C21H21FN4O4S — CID 46332454

IUPAC5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)c1
InChIInChI=1S/C21H21FN4O4S/c1-29-11-3-10-23-19(27)14-4-2-5-16(12-14)24-20(28)21-26-25-18(31-21)13-30-17-8-6-15(22)7-9-17/h2,4-9,12H,3,10-11,13H2,1H3,(H,23,27)(H,24,28)
InChIKeyYEVOGVNXQOOZLC-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.27
Rot. Bonds10

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

5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332454) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332454
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)c1
InChIInChI=1S/C21H21FN4O4S/c1-29-11-3-10-23-19(27)14-4-2-5-16(12-14)24-20(28)21-26-25-18(31-21)13-30-17-8-6-15(22)7-9-17/h2,4-9,12H,3,10-11,13H2,1H3,(H,23,27)(H,24,28)
InChIKeyYEVOGVNXQOOZLC-UHFFFAOYSA-N
XLogP3.27
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332434
N-[3-(cyclohexylcarbamoyl)phenyl]-5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332457
N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332284
5-[(4-chlorophenoxy)methyl]-N-[3-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332189
N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332292
5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332536
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332263
5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332875
5-[(4-fluorophenoxy)methyl]-N-[3-[1-(furan-2-yl)propan-2-ylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332461
N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332526
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332406
N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332472

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332454) is 5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is COCCCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)c1.
What is the InChIKey of 5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YEVOGVNXQOOZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-29-11-3-10-23-19(27)14-4-2-5-16(12-14)24-20(28)21-26-25-18(31-21)13-30-17-8-6-15(22)7-9-17/h2,4-9,12H,3,10-11,13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).