(E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide

C21H21N3O2S — CID 53078662

IUPAC(E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2cc(-c3noc(C4CCC4)n3)sc2C)cc1
InChIInChI=1S/C21H21N3O2S/c1-13-6-8-15(9-7-13)10-11-19(25)22-17-12-18(27-14(17)2)20-23-21(26-24-20)16-4-3-5-16/h6-12,16H,3-5H2,1-2H3,(H,22,25)/b11-10+
InChIKeyXBALRQLFBSITGK-ZHACJKMWSA-N
MW379.49 g/mol
LogP5.33
Rot. Bonds5

About (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 53078662) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID53078662
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2cc(-c3noc(C4CCC4)n3)sc2C)cc1
InChIInChI=1S/C21H21N3O2S/c1-13-6-8-15(9-7-13)10-11-19(25)22-17-12-18(27-14(17)2)20-23-21(26-24-20)16-4-3-5-16/h6-12,16H,3-5H2,1-2H3,(H,22,25)/b11-10+
InChIKeyXBALRQLFBSITGK-ZHACJKMWSA-N
XLogP5.33
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 53078661
N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-4-methylbenzamide
CID 53042355
N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]pyridine-4-carboxamide
CID 53042375
(2R)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 93075275
N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-fluoro-4-methylbenzamide
CID 53042385
3-acetamido-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-4-methylbenzamide
CID 53042334
N-[2-[[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]benzamide
CID 53042331
5-bromo-N-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]furan-2-carboxamide
CID 53078643
N-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(dimethylamino)benzamide
CID 53042315
(E)-3-(furan-2-yl)-N-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]prop-2-enamide
CID 53078621
N-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3,4,5-trimethoxybenzamide
CID 53078649
3-(4-bromo-5-methylthiophen-2-yl)-5-cyclobutyl-1,2,4-oxadiazole
CID 165486283

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide (CID 53078662) is (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2cc(-c3noc(C4CCC4)n3)sc2C)cc1.
What is the InChIKey of (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is XBALRQLFBSITGK-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-13-6-8-15(9-7-13)10-11-19(25)22-17-12-18(27-14(17)2)20-23-21(26-24-20)16-4-3-5-16/h6-12,16H,3-5H2,1-2H3,(H,22,25)/b11-10+.
What are the key properties of (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 379.49 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 53078662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).