(E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide

C17H20ClN3O4S — CID 9189136

IUPAC(E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide
SMILESCS(=O)(=O)c1nnc(CCCCCNC(=O)/C=C/c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H20ClN3O4S/c1-26(23,24)17-21-20-16(25-17)5-3-2-4-12-19-15(22)11-8-13-6-9-14(18)10-7-13/h6-11H,2-5,12H2,1H3,(H,19,22)/b11-8+
InChIKeyCORYXQBOGZABKZ-DHZHZOJOSA-N
MW397.88 g/mol
LogP2.67
Rot. Bonds9

About (E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide (PubChem CID 9189136) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide
PubChem CID9189136
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name(E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide
SMILESCS(=O)(=O)c1nnc(CCCCCNC(=O)/C=C/c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H20ClN3O4S/c1-26(23,24)17-21-20-16(25-17)5-3-2-4-12-19-15(22)11-8-13-6-9-14(18)10-7-13/h6-11H,2-5,12H2,1H3,(H,19,22)/b11-8+
InChIKeyCORYXQBOGZABKZ-DHZHZOJOSA-N
XLogP2.67
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide
CID 9188764
(E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide
CID 9188470
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
3-(4-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 2931567
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169
(E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide
CID 9188775
(E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide
CID 99998129
(E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide
CID 99998398
(E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
CID 110440061
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
(E)-3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)prop-2-enamide
CID 110440064

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide (CID 9189136) is (E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide is CS(=O)(=O)c1nnc(CCCCCNC(=O)/C=C/c2ccc(Cl)cc2)o1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide?
The InChIKey is CORYXQBOGZABKZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-26(23,24)17-21-20-16(25-17)5-3-2-4-12-19-15(22)11-8-13-6-9-14(18)10-7-13/h6-11H,2-5,12H2,1H3,(H,19,22)/b11-8+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide has a molecular weight of 397.88 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide is sourced from PubChem (CID 9189136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).