[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate

C22H25N3O4S — CID 55522936

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
SMILESCC(C)Cc1noc(COC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1
InChIInChI=1S/C22H25N3O4S/c1-15(2)12-19-23-20(29-24-19)14-28-22(26)18-13-17(16-6-4-3-5-7-16)21(30-18)25-8-10-27-11-9-25/h3-7,13,15H,8-12,14H2,1-2H3
InChIKeyMRTYYJOWDWCLJC-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.19
Rot. Bonds7

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate (PubChem CID 55522936) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
PubChem CID55522936
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
SMILESCC(C)Cc1noc(COC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1
InChIInChI=1S/C22H25N3O4S/c1-15(2)12-19-23-20(29-24-19)14-28-22(26)18-13-17(16-6-4-3-5-7-16)21(30-18)25-8-10-27-11-9-25/h3-7,13,15H,8-12,14H2,1-2H3
InChIKeyMRTYYJOWDWCLJC-UHFFFAOYSA-N
XLogP4.19
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate (CID 55522936) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate is CC(C)Cc1noc(COC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
The InChIKey is MRTYYJOWDWCLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-15(2)12-19-23-20(29-24-19)14-28-22(26)18-13-17(16-6-4-3-5-7-16)21(30-18)25-8-10-27-11-9-25/h3-7,13,15H,8-12,14H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate is sourced from PubChem (CID 55522936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).