5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C22H24N4O3S — CID 46332344

IUPAC5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)cc(OCc2nnc(C(=O)Nc3cccc(C(=O)NC(C)C)c3)s2)c1
InChIInChI=1S/C22H24N4O3S/c1-13(2)23-20(27)16-6-5-7-17(11-16)24-21(28)22-26-25-19(30-22)12-29-18-9-14(3)8-15(4)10-18/h5-11,13H,12H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyPPLKXDCMYMKCMC-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.12
Rot. Bonds7

About 5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332344) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332344
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)cc(OCc2nnc(C(=O)Nc3cccc(C(=O)NC(C)C)c3)s2)c1
InChIInChI=1S/C22H24N4O3S/c1-13(2)23-20(27)16-6-5-7-17(11-16)24-21(28)22-26-25-19(30-22)12-29-18-9-14(3)8-15(4)10-18/h5-11,13H,12H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyPPLKXDCMYMKCMC-UHFFFAOYSA-N
XLogP4.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332497
5-[(3,5-dimethylphenoxy)methyl]-N-[3-[furan-2-ylmethyl(methyl)carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332361
N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332367
N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332729
5-(methoxymethyl)-N-[3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871920
5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332434
5-[(4-fluorophenoxy)methyl]-N-[3-[1-(furan-2-yl)propan-2-ylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332461
N-[3-(cyclohexylcarbamoyl)phenyl]-5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332457
N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332472
5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332536
N-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332334
5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871915

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332344) is 5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is Cc1cc(C)cc(OCc2nnc(C(=O)Nc3cccc(C(=O)NC(C)C)c3)s2)c1.
What is the InChIKey of 5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PPLKXDCMYMKCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-13(2)23-20(27)16-6-5-7-17(11-16)24-21(28)22-26-25-19(30-22)12-29-18-9-14(3)8-15(4)10-18/h5-11,13H,12H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).