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

C26H24N4O3S — CID 46332497

IUPAC5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NC(C)c4ccccc4)c3)s2)cc1
InChIInChI=1S/C26H24N4O3S/c1-17-11-13-22(14-12-17)33-16-23-29-30-26(34-23)25(32)28-21-10-6-9-20(15-21)24(31)27-18(2)19-7-4-3-5-8-19/h3-15,18H,16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyIJUQWHPVSDKMQN-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.17
Rot. Bonds8

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

5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332497) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332497
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NC(C)c4ccccc4)c3)s2)cc1
InChIInChI=1S/C26H24N4O3S/c1-17-11-13-22(14-12-17)33-16-23-29-30-26(34-23)25(32)28-21-10-6-9-20(15-21)24(31)27-18(2)19-7-4-3-5-8-19/h3-15,18H,16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyIJUQWHPVSDKMQN-UHFFFAOYSA-N
XLogP5.17
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-methylpropyl)-N-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871077
5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332344
5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332434
5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332536
N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332472
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-fluorophenoxy)methyl]-N-[3-[1-(furan-2-yl)propan-2-ylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332461
5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871915
N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332367
3-[(2-phenoxyacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877736
5-[(4-chlorophenoxy)methyl]-N-[3-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332189
5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332454

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332497) is 5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NC(C)c4ccccc4)c3)s2)cc1.
What is the InChIKey of 5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IJUQWHPVSDKMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-11-13-22(14-12-17)33-16-23-29-30-26(34-23)25(32)28-21-10-6-9-20(15-21)24(31)27-18(2)19-7-4-3-5-8-19/h3-15,18H,16H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).