ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C19H25N3O5S — CID 667144

IUPACethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C19H25N3O5S/c1-5-25-15(23)12-28-18-22-21-16(26-18)14(11-13-9-7-6-8-10-13)20-17(24)27-19(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,20,24)/t14-/m0/s1
InChIKeyDTYCZACJVNYNMG-AWEZNQCLSA-N
MW407.49 g/mol
LogP3.53
Rot. Bonds8

About ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 667144) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID667144
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Nameethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C19H25N3O5S/c1-5-25-15(23)12-28-18-22-21-16(26-18)14(11-13-9-7-6-8-10-13)20-17(24)27-19(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,20,24)/t14-/m0/s1
InChIKeyDTYCZACJVNYNMG-AWEZNQCLSA-N
XLogP3.53
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 667144) is ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is DTYCZACJVNYNMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-5-25-15(23)12-28-18-22-21-16(26-18)14(11-13-9-7-6-8-10-13)20-17(24)27-19(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,20,24)/t14-/m0/s1.
What are the key properties of ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 407.49 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 667144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).