[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate

C22H23N3O5S — CID 36558780

IUPAC[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate
SMILESCOc1ccc(NC(=O)c2nnc(COC(=O)CCOc3cc(C)ccc3C)s2)cc1
InChIInChI=1S/C22H23N3O5S/c1-14-4-5-15(2)18(12-14)29-11-10-20(26)30-13-19-24-25-22(31-19)21(27)23-16-6-8-17(28-3)9-7-16/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)
InChIKeyPCBZSLMDRQYQNW-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.93
Rot. Bonds9

About [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate

[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 36558780) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate
PubChem CID36558780
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate
SMILESCOc1ccc(NC(=O)c2nnc(COC(=O)CCOc3cc(C)ccc3C)s2)cc1
InChIInChI=1S/C22H23N3O5S/c1-14-4-5-15(2)18(12-14)29-11-10-20(26)30-13-19-24-25-22(31-19)21(27)23-16-6-8-17(28-3)9-7-16/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)
InChIKeyPCBZSLMDRQYQNW-UHFFFAOYSA-N
XLogP3.93
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate
CID 55561360
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate
CID 55995258
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate
CID 36581277
5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354580
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332692
5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099821
N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100281
5-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100082
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856465
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139564
5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319415
5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332748

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate (CID 36558780) is [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate is COc1ccc(NC(=O)c2nnc(COC(=O)CCOc3cc(C)ccc3C)s2)cc1.
What is the InChIKey of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is PCBZSLMDRQYQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-14-4-5-15(2)18(12-14)29-11-10-20(26)30-13-19-24-25-22(31-19)21(27)23-16-6-8-17(28-3)9-7-16/h4-9,12H,10-11,13H2,1-3H3,(H,23,27).
What are the key properties of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate?
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 441.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 36558780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).