[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate

C25H25N3O4S — CID 40855990

IUPAC[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)O[C@@H](C)c1nnc(-c2cccs2)o1
InChIInChI=1S/C25H25N3O4S/c1-15(2)22(26-21(29)14-18-10-6-9-17-8-4-5-11-19(17)18)25(30)31-16(3)23-27-28-24(32-23)20-12-7-13-33-20/h4-13,15-16,22H,14H2,1-3H3,(H,26,29)/t16-,22-/m0/s1
InChIKeyUOAPAMOOFAKLTB-AOMKIAJQSA-N
MW463.56 g/mol
LogP4.94
Rot. Bonds8

About [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate (PubChem CID 40855990) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate.

Molecular Properties

Compound Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
PubChem CID40855990
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)O[C@@H](C)c1nnc(-c2cccs2)o1
InChIInChI=1S/C25H25N3O4S/c1-15(2)22(26-21(29)14-18-10-6-9-17-8-4-5-11-19(17)18)25(30)31-16(3)23-27-28-24(32-23)20-12-7-13-33-20/h4-13,15-16,22H,14H2,1-3H3,(H,26,29)/t16-,22-/m0/s1
InChIKeyUOAPAMOOFAKLTB-AOMKIAJQSA-N
XLogP4.94
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate with MolForge

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Related Compounds

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-naphthalen-1-ylacetate
CID 7696095
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573250
[(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] 2-(1H-indol-3-yl)acetate
CID 7697587
phenyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 9138862
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 7572911
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-benzamidoacetate
CID 7696157
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 8847702
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-difluorobenzoate
CID 7699524
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(methylamino)benzoate
CID 7602248
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-amino-3-methylbenzoate
CID 55391840

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
The IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate (CID 40855990) is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate.
What is the SMILES notation for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
The canonical SMILES for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)O[C@@H](C)c1nnc(-c2cccs2)o1.
What is the InChIKey of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
The InChIKey is UOAPAMOOFAKLTB-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-15(2)22(26-21(29)14-18-10-6-9-17-8-4-5-11-19(17)18)25(30)31-16(3)23-27-28-24(32-23)20-12-7-13-33-20/h4-13,15-16,22H,14H2,1-3H3,(H,26,29)/t16-,22-/m0/s1.
What are the key properties of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate has a molecular weight of 463.56 g/mol, XLogP of 4.94, 8 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] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate is sourced from PubChem (CID 40855990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).