[1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate

C27H27N3O3S — CID 174540850

IUPAC[1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate
SMILESCCc1cc(CN2CC(OC(C)=O)C2)sc1-n1cnc(-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C27H27N3O3S/c1-3-20-13-25(16-29-14-24(15-29)32-19(2)31)34-27(20)30-17-26(28-18-30)21-9-11-23(12-10-21)33-22-7-5-4-6-8-22/h4-13,17-18,24H,3,14-16H2,1-2H3
InChIKeyUDFHGZKOABKCLW-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.70
Rot. Bonds8

About [1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate

[1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate (PubChem CID 174540850) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is [1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate
PubChem CID174540850
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name[1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate
SMILESCCc1cc(CN2CC(OC(C)=O)C2)sc1-n1cnc(-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C27H27N3O3S/c1-3-20-13-25(16-29-14-24(15-29)32-19(2)31)34-27(20)30-17-26(28-18-30)21-9-11-23(12-10-21)33-22-7-5-4-6-8-22/h4-13,17-18,24H,3,14-16H2,1-2H3
InChIKeyUDFHGZKOABKCLW-UHFFFAOYSA-N
XLogP5.70
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 175254022
1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 70687715
methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate
CID 68526846
1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57396699
2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
(3R,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 138055711
3-ethyl-5-[1-(3-phenoxyphenyl)imidazol-4-yl]-1,2,4-oxadiazole
CID 14473619
1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57400137
5-(5-methylsulfinyl-2-pyridinyl)-2-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxypyridine;hydrate
CID 143554227
(3R)-1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 31106088
(1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol
CID 25455232
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium
CID 144785567

Frequently Asked Questions

What is the IUPAC name of [1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate?
The IUPAC name of [1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate (CID 174540850) is [1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate.
What is the SMILES notation for [1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate?
The canonical SMILES for [1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate is CCc1cc(CN2CC(OC(C)=O)C2)sc1-n1cnc(-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of [1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate?
The InChIKey is UDFHGZKOABKCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-3-20-13-25(16-29-14-24(15-29)32-19(2)31)34-27(20)30-17-26(28-18-30)21-9-11-23(12-10-21)33-22-7-5-4-6-8-22/h4-13,17-18,24H,3,14-16H2,1-2H3.
What are the key properties of [1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate?
[1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate has a molecular weight of 473.60 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-ethyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidin-3-yl] acetate is sourced from PubChem (CID 174540850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).