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

C25H21FN4O3S — CID 46332434

IUPAC5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2cccc(NC(=O)c3nnc(COc4ccc(F)cc4)s3)c2)cc1
InChIInChI=1S/C25H21FN4O3S/c1-16-5-7-17(8-6-16)14-27-23(31)18-3-2-4-20(13-18)28-24(32)25-30-29-22(34-25)15-33-21-11-9-19(26)10-12-21/h2-13H,14-15H2,1H3,(H,27,31)(H,28,32)
InChIKeyLCZJMEPTZZRKRZ-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.75
Rot. Bonds8

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

5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332434) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is 5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332434
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2cccc(NC(=O)c3nnc(COc4ccc(F)cc4)s3)c2)cc1
InChIInChI=1S/C25H21FN4O3S/c1-16-5-7-17(8-6-16)14-27-23(31)18-3-2-4-20(13-18)28-24(32)25-30-29-22(34-25)15-33-21-11-9-19(26)10-12-21/h2-13H,14-15H2,1H3,(H,27,31)(H,28,32)
InChIKeyLCZJMEPTZZRKRZ-UHFFFAOYSA-N
XLogP4.75
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332472
5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332454
5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332536
N-[3-(cyclohexylcarbamoyl)phenyl]-5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332457
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
5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332497
5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332178
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332692
N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332296
N-(4-fluorophenyl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099797
5-[(4-fluorophenoxy)methyl]-N-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332856
N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330036

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332434) is 5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2cccc(NC(=O)c3nnc(COc4ccc(F)cc4)s3)c2)cc1.
What is the InChIKey of 5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LCZJMEPTZZRKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-16-5-7-17(8-6-16)14-27-23(31)18-3-2-4-20(13-18)28-24(32)25-30-29-22(34-25)15-33-21-11-9-19(26)10-12-21/h2-13H,14-15H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 4.75, 8 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-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).