[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

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

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Related Compounds

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
CID 18133713
[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
CID 31532211
[2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
CID 9126737
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
CID 135738051
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
CID 35486595
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
CID 9126685
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 24631222
5-morpholin-4-yl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-phenylthiophene-2-carboxamide
CID 27861002
methyl 3-[(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 24516873
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
CID 26232502
azetidin-1-yl-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 24515046
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
CID 55522496

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).