(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate

C21H21N3O4S — CID 30908157

IUPAC(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
SMILESCCn1c(=O)n(CCC(=O)OCc2nc(-c3cccs3)oc2C)c2ccccc21
InChIInChI=1S/C21H21N3O4S/c1-3-23-16-7-4-5-8-17(16)24(21(23)26)11-10-19(25)27-13-15-14(2)28-20(22-15)18-9-6-12-29-18/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyJXDNTMMOJYKBFZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.98
Rot. Bonds7

About (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate

(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate (PubChem CID 30908157) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
PubChem CID30908157
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
SMILESCCn1c(=O)n(CCC(=O)OCc2nc(-c3cccs3)oc2C)c2ccccc21
InChIInChI=1S/C21H21N3O4S/c1-3-23-16-7-4-5-8-17(16)24(21(23)26)11-10-19(25)27-13-15-14(2)28-20(22-15)18-9-6-12-29-18/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyJXDNTMMOJYKBFZ-UHFFFAOYSA-N
XLogP3.98
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-propylbenzimidazol-2-one
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(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
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N-(1-ethylbenzimidazol-2-yl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
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CID 18145180
benzyl 2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]acetate
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3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxyimino]butan-2-one
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(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2R)-2-benzamido-3-hydroxypropanoate
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(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate?
The IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate (CID 30908157) is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate.
What is the SMILES notation for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate?
The canonical SMILES for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate is CCn1c(=O)n(CCC(=O)OCc2nc(-c3cccs3)oc2C)c2ccccc21.
What is the InChIKey of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate?
The InChIKey is JXDNTMMOJYKBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-23-16-7-4-5-8-17(16)24(21(23)26)11-10-19(25)27-13-15-14(2)28-20(22-15)18-9-6-12-29-18/h4-9,12H,3,10-11,13H2,1-2H3.
What are the key properties of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate?
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate has a molecular weight of 411.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 30908157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).