(E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

C21H26N2O3S2 — CID 10159013

IUPAC(E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCCCCC2)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H26N2O3S2/c1-28(25,26)18-11-9-17(10-12-18)19(20(24)23-21-22-13-14-27-21)15-16-7-5-3-2-4-6-8-16/h9-16H,2-8H2,1H3,(H,22,23,24)/b19-15+
InChIKeyFAGVPXDHYNJFCC-XDJHFCHBSA-N
MW418.58 g/mol
LogP4.93
Rot. Bonds5

About (E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 10159013) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID10159013
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name(E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCCCCC2)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H26N2O3S2/c1-28(25,26)18-11-9-17(10-12-18)19(20(24)23-21-22-13-14-27-21)15-16-7-5-3-2-4-6-8-16/h9-16H,2-8H2,1H3,(H,22,23,24)/b19-15+
InChIKeyFAGVPXDHYNJFCC-XDJHFCHBSA-N
XLogP4.93
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 10159013) is (E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\C2CCCCCCC2)C(=O)Nc2nccs2)cc1.
What is the InChIKey of (E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is FAGVPXDHYNJFCC-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-28(25,26)18-11-9-17(10-12-18)19(20(24)23-21-22-13-14-27-21)15-16-7-5-3-2-4-6-8-16/h9-16H,2-8H2,1H3,(H,22,23,24)/b19-15+.
What are the key properties of (E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 418.58 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclooctyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 10159013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).