2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole

C17H23N3OS2 — CID 97222518

IUPAC2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole
SMILESC[C@H](Cc1nnc(SCCN2CCSCC2)o1)c1ccccc1
InChIInChI=1S/C17H23N3OS2/c1-14(15-5-3-2-4-6-15)13-16-18-19-17(21-16)23-12-9-20-7-10-22-11-8-20/h2-6,14H,7-13H2,1H3/t14-/m1/s1
InChIKeyCMKRINBTRWILCV-CQSZACIVSA-N
MW349.53 g/mol
LogP3.56
Rot. Bonds7

About 2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole

2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 97222518) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole
PubChem CID97222518
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole
SMILESC[C@H](Cc1nnc(SCCN2CCSCC2)o1)c1ccccc1
InChIInChI=1S/C17H23N3OS2/c1-14(15-5-3-2-4-6-15)13-16-18-19-17(21-16)23-12-9-20-7-10-22-11-8-20/h2-6,14H,7-13H2,1H3/t14-/m1/s1
InChIKeyCMKRINBTRWILCV-CQSZACIVSA-N
XLogP3.56
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole (CID 97222518) is 2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole is C[C@H](Cc1nnc(SCCN2CCSCC2)o1)c1ccccc1.
What is the InChIKey of 2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is CMKRINBTRWILCV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-14(15-5-3-2-4-6-15)13-16-18-19-17(21-16)23-12-9-20-7-10-22-11-8-20/h2-6,14H,7-13H2,1H3/t14-/m1/s1.
What are the key properties of 2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole?
2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 349.53 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 97222518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).