(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C22H21N3O6S — CID 42004038

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H21N3O6S/c26-21(30-16-20-23-24-22(31-20)18-4-2-1-3-5-18)11-8-17-6-9-19(10-7-17)32(27,28)25-12-14-29-15-13-25/h1-11H,12-16H2/b11-8+
InChIKeyIJWNPMUYGNHQNX-DHZHZOJOSA-N
MW455.49 g/mol
LogP2.51
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 42004038) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID42004038
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H21N3O6S/c26-21(30-16-20-23-24-22(31-20)18-4-2-1-3-5-18)11-8-17-6-9-19(10-7-17)32(27,28)25-12-14-29-15-13-25/h1-11H,12-16H2/b11-8+
InChIKeyIJWNPMUYGNHQNX-DHZHZOJOSA-N
XLogP2.51
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 8790100
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 16588900
phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357522
naphthalen-1-ylmethyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6053384
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 55398829
[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 7860648
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 5083210
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 78538027
[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3508397
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2638210
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 24652592

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 42004038) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is IJWNPMUYGNHQNX-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H21N3O6S/c26-21(30-16-20-23-24-22(31-20)18-4-2-1-3-5-18)11-8-17-6-9-19(10-7-17)32(27,28)25-12-14-29-15-13-25/h1-11H,12-16H2/b11-8+.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 455.49 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 42004038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).