3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole

C15H23N5OS — CID 124622799

IUPAC3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole
SMILESCn1cc([C@@H]2CSCCN2Cc2nc(C(C)(C)C)no2)cn1
InChIInChI=1S/C15H23N5OS/c1-15(2,3)14-17-13(21-18-14)9-20-5-6-22-10-12(20)11-7-16-19(4)8-11/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1
InChIKeySOULJQUAIMXZJX-LBPRGKRZSA-N
MW321.45 g/mol
LogP2.39
Rot. Bonds3

About 3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole

3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole (PubChem CID 124622799) has the molecular formula C15H23N5OS and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole
PubChem CID124622799
Molecular FormulaC15H23N5OS
Molecular Weight321.45 g/mol
Exact Mass321.16
IUPAC Name3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole
SMILESCn1cc([C@@H]2CSCCN2Cc2nc(C(C)(C)C)no2)cn1
InChIInChI=1S/C15H23N5OS/c1-15(2,3)14-17-13(21-18-14)9-20-5-6-22-10-12(20)11-7-16-19(4)8-11/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1
InChIKeySOULJQUAIMXZJX-LBPRGKRZSA-N
XLogP2.39
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole (CID 124622799) is 3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole is Cn1cc([C@@H]2CSCCN2Cc2nc(C(C)(C)C)no2)cn1.
What is the InChIKey of 3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is SOULJQUAIMXZJX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N5OS/c1-15(2,3)14-17-13(21-18-14)9-20-5-6-22-10-12(20)11-7-16-19(4)8-11/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of 3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 321.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 124622799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).