N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide

C22H26N4O4S — CID 22515560

IUPACN-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide
SMILESCOCCn1c(C)cc(C(=O)C(=O)Nc2nnc(COc3cc(C)ccc3C)s2)c1C
InChIInChI=1S/C22H26N4O4S/c1-13-6-7-14(2)18(10-13)30-12-19-24-25-22(31-19)23-21(28)20(27)17-11-15(3)26(16(17)4)8-9-29-5/h6-7,10-11H,8-9,12H2,1-5H3,(H,23,25,28)
InChIKeyZAQNZQILCUCOCC-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.62
Rot. Bonds9

About N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide

N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide (PubChem CID 22515560) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide
PubChem CID22515560
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide
SMILESCOCCn1c(C)cc(C(=O)C(=O)Nc2nnc(COc3cc(C)ccc3C)s2)c1C
InChIInChI=1S/C22H26N4O4S/c1-13-6-7-14(2)18(10-13)30-12-19-24-25-22(31-19)23-21(28)20(27)17-11-15(3)26(16(17)4)8-9-29-5/h6-7,10-11H,8-9,12H2,1-5H3,(H,23,25,28)
InChIKeyZAQNZQILCUCOCC-UHFFFAOYSA-N
XLogP3.62
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide?
The IUPAC name of N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide (CID 22515560) is N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide?
The canonical SMILES for N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide is COCCn1c(C)cc(C(=O)C(=O)Nc2nnc(COc3cc(C)ccc3C)s2)c1C.
What is the InChIKey of N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide?
The InChIKey is ZAQNZQILCUCOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-13-6-7-14(2)18(10-13)30-12-19-24-25-22(31-19)23-21(28)20(27)17-11-15(3)26(16(17)4)8-9-29-5/h6-7,10-11H,8-9,12H2,1-5H3,(H,23,25,28).
What are the key properties of N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide?
N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide has a molecular weight of 442.54 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 22515560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).