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

C17H19N3O6S — CID 8790100

IUPAC(5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCc1nnc(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
InChIInChI=1S/C17H19N3O6S/c1-13-18-19-16(26-13)12-25-17(21)7-4-14-2-5-15(6-3-14)27(22,23)20-8-10-24-11-9-20/h2-7H,8-12H2,1H3/b7-4+
InChIKeyKTRQFIJBDCQRDE-QPJJXVBHSA-N
MW393.42 g/mol
LogP1.16
Rot. Bonds6

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

(5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 8790100) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is (5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID8790100
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCc1nnc(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
InChIInChI=1S/C17H19N3O6S/c1-13-18-19-16(26-13)12-25-17(21)7-4-14-2-5-15(6-3-14)27(22,23)20-8-10-24-11-9-20/h2-7H,8-12H2,1H3/b7-4+
InChIKeyKTRQFIJBDCQRDE-QPJJXVBHSA-N
XLogP1.16
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.16
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-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42004038
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 16588900
[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
naphthalen-1-ylmethyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6053384
phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357522
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 55398829
methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
CID 16568787
[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3508397
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 8762046
[2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 9340017
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41359225

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 8790100) is (5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for (5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for (5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is Cc1nnc(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1.
What is the InChIKey of (5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is KTRQFIJBDCQRDE-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-13-18-19-16(26-13)12-25-17(21)7-4-14-2-5-15(6-3-14)27(22,23)20-8-10-24-11-9-20/h2-7H,8-12H2,1H3/b7-4+.
What are the key properties of (5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
(5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 393.42 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 8790100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).