(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide

C20H23BrN2O3S2 — CID 10299638

IUPAC(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCCCC2)C(=O)Nc2ncc(Br)s2)cc1
InChIInChI=1S/C20H23BrN2O3S2/c1-28(25,26)16-10-8-15(9-11-16)17(12-14-6-4-2-3-5-7-14)19(24)23-20-22-13-18(21)27-20/h8-14H,2-7H2,1H3,(H,22,23,24)/b17-12+
InChIKeyFDQAFURIAOKAFS-SFQUDFHCSA-N
MW483.45 g/mol
LogP5.30
Rot. Bonds5

About (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide

(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 10299638) has the molecular formula C20H23BrN2O3S2 and a molecular weight of 483.45 g/mol. Its IUPAC name is (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID10299638
Molecular FormulaC20H23BrN2O3S2
Molecular Weight483.45 g/mol
Exact Mass482.03
IUPAC Name(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCCCC2)C(=O)Nc2ncc(Br)s2)cc1
InChIInChI=1S/C20H23BrN2O3S2/c1-28(25,26)16-10-8-15(9-11-16)17(12-14-6-4-2-3-5-7-14)19(24)23-20-22-13-18(21)27-20/h8-14H,2-7H2,1H3,(H,22,23,24)/b17-12+
InChIKeyFDQAFURIAOKAFS-SFQUDFHCSA-N
XLogP5.30
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 55.30
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)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide (CID 10299638) is (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\C2CCCCCC2)C(=O)Nc2ncc(Br)s2)cc1.
What is the InChIKey of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is FDQAFURIAOKAFS-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H23BrN2O3S2/c1-28(25,26)16-10-8-15(9-11-16)17(12-14-6-4-2-3-5-7-14)19(24)23-20-22-13-18(21)27-20/h8-14H,2-7H2,1H3,(H,22,23,24)/b17-12+.
What are the key properties of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 483.45 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 10299638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).