4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate

C23H29N3O3S — CID 71521599

IUPAC4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCn1cc(-c2nccs2)nc1COCc1ccccc1
InChIInChI=1S/C23H29N3O3S/c1-23(2,3)22(27)29-13-8-7-12-26-15-19(21-24-11-14-30-21)25-20(26)17-28-16-18-9-5-4-6-10-18/h4-6,9-11,14-15H,7-8,12-13,16-17H2,1-3H3
InChIKeyGDBGBIWUDYSKRM-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.09
Rot. Bonds10

About 4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate

4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate (PubChem CID 71521599) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate
PubChem CID71521599
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCn1cc(-c2nccs2)nc1COCc1ccccc1
InChIInChI=1S/C23H29N3O3S/c1-23(2,3)22(27)29-13-8-7-12-26-15-19(21-24-11-14-30-21)25-20(26)17-28-16-18-9-5-4-6-10-18/h4-6,9-11,14-15H,7-8,12-13,16-17H2,1-3H3
InChIKeyGDBGBIWUDYSKRM-UHFFFAOYSA-N
XLogP5.09
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 68813320
1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate
CID 68640764
1-(3-phenylmethoxypropyl)imidazol-2-amine
CID 165466096
5,5-dimethylhexyl 2-phenylmethoxyacetate
CID 138647452
methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate
CID 135317540
dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate
CID 170432857
[2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 58960216
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
benzyl (2R)-2-amino-2-pyridin-2-ylpropanoate
CID 91437658
2-(2-phenylmethoxyethyl)-1,3-thiazole
CID 131048926
benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate
CID 97191762

Frequently Asked Questions

What is the IUPAC name of 4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate?
The IUPAC name of 4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate (CID 71521599) is 4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCCn1cc(-c2nccs2)nc1COCc1ccccc1.
What is the InChIKey of 4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate?
The InChIKey is GDBGBIWUDYSKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-23(2,3)22(27)29-13-8-7-12-26-15-19(21-24-11-14-30-21)25-20(26)17-28-16-18-9-5-4-6-10-18/h4-6,9-11,14-15H,7-8,12-13,16-17H2,1-3H3.
What are the key properties of 4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate?
4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate has a molecular weight of 427.57 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71521599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).