2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole

C16H22N2O2S — CID 129490084

IUPAC2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole
SMILESC[C@@H](c1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1)c1cccs1
InChIInChI=1S/C16H22N2O2S/c1-10(12-6-5-9-21-12)14-17-18-15(20-14)11-7-8-19-13(11)16(2,3)4/h5-6,9-11,13H,7-8H2,1-4H3/t10-,11+,13+/m1/s1
InChIKeyPLDZEGNRRLQXSU-MDZLAQPJSA-N
MW306.43 g/mol
LogP4.20
Rot. Bonds3

About 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole

2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole (PubChem CID 129490084) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole
PubChem CID129490084
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole
SMILESC[C@@H](c1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1)c1cccs1
InChIInChI=1S/C16H22N2O2S/c1-10(12-6-5-9-21-12)14-17-18-15(20-14)11-7-8-19-13(11)16(2,3)4/h5-6,9-11,13H,7-8H2,1-4H3/t10-,11+,13+/m1/s1
InChIKeyPLDZEGNRRLQXSU-MDZLAQPJSA-N
XLogP4.20
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole (CID 129490084) is 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole is C[C@@H](c1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1)c1cccs1.
What is the InChIKey of 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole?
The InChIKey is PLDZEGNRRLQXSU-MDZLAQPJSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-10(12-6-5-9-21-12)14-17-18-15(20-14)11-7-8-19-13(11)16(2,3)4/h5-6,9-11,13H,7-8H2,1-4H3/t10-,11+,13+/m1/s1.
What are the key properties of 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole?
2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole has a molecular weight of 306.43 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-[(1S)-1-thiophen-2-ylethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 129490084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).