[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate

C23H21N3O3S — CID 7602256

IUPAC[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)O[C@@H](C)c2nnc(-c3cccs3)o2)c1C
InChIInChI=1S/C23H21N3O3S/c1-14-8-6-11-18(15(14)2)24-19-10-5-4-9-17(19)23(27)28-16(3)21-25-26-22(29-21)20-12-7-13-30-20/h4-13,16,24H,1-3H3/t16-/m0/s1
InChIKeyNVIMFUCKYFEEHW-INIZCTEOSA-N
MW419.51 g/mol
LogP6.08
Rot. Bonds6

About [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate (PubChem CID 7602256) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate.

Molecular Properties

Compound Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate
PubChem CID7602256
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)O[C@@H](C)c2nnc(-c3cccs3)o2)c1C
InChIInChI=1S/C23H21N3O3S/c1-14-8-6-11-18(15(14)2)24-19-10-5-4-9-17(19)23(27)28-16(3)21-25-26-22(29-21)20-12-7-13-30-20/h4-13,16,24H,1-3H3/t16-/m0/s1
InChIKeyNVIMFUCKYFEEHW-INIZCTEOSA-N
XLogP6.08
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate with MolForge

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Related Compounds

[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(methylamino)benzoate
CID 7602248
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-amino-3-methylbenzoate
CID 55391840
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7705576
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
CID 7736892
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-difluorobenzoate
CID 7699524
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7699944
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7716323
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate
CID 9417290
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 51886004
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55459805
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,2-diphenylacetate
CID 7699767
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
CID 7698144

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate?
The IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate (CID 7602256) is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate.
What is the SMILES notation for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate?
The canonical SMILES for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate is Cc1cccc(Nc2ccccc2C(=O)O[C@@H](C)c2nnc(-c3cccs3)o2)c1C.
What is the InChIKey of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate?
The InChIKey is NVIMFUCKYFEEHW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14-8-6-11-18(15(14)2)24-19-10-5-4-9-17(19)23(27)28-16(3)21-25-26-22(29-21)20-12-7-13-30-20/h4-13,16,24H,1-3H3/t16-/m0/s1.
What are the key properties of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate?
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate has a molecular weight of 419.51 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylanilino)benzoate is sourced from PubChem (CID 7602256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).