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

C20H24N2O3S2 — CID 10111868

IUPAC(E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCCCC2)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-27(24,25)17-10-8-16(9-11-17)18(14-15-6-4-2-3-5-7-15)19(23)22-20-21-12-13-26-20/h8-15H,2-7H2,1H3,(H,21,22,23)/b18-14+
InChIKeyBVPVGKONEFCGEO-NBVRZTHBSA-N
MW404.56 g/mol
LogP4.54
Rot. Bonds5

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

(E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 10111868) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID10111868
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name(E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCCCC2)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-27(24,25)17-10-8-16(9-11-17)18(14-15-6-4-2-3-5-7-15)19(23)22-20-21-12-13-26-20/h8-15H,2-7H2,1H3,(H,21,22,23)/b18-14+
InChIKeyBVPVGKONEFCGEO-NBVRZTHBSA-N
XLogP4.54
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.54
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-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 10111868) is (E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\C2CCCCCC2)C(=O)Nc2nccs2)cc1.
What is the InChIKey of (E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is BVPVGKONEFCGEO-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-27(24,25)17-10-8-16(9-11-17)18(14-15-6-4-2-3-5-7-15)19(23)22-20-21-12-13-26-20/h8-15H,2-7H2,1H3,(H,21,22,23)/b18-14+.
What are the key properties of (E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 404.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cycloheptyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 10111868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).