(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide

C21H22BrF3N2O3S2 — CID 10209466

IUPAC(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCCCC2)C(=O)Nc2ncc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C21H22BrF3N2O3S2/c1-32(29,30)17-9-8-14(11-16(17)21(23,24)25)15(10-13-6-4-2-3-5-7-13)19(28)27-20-26-12-18(22)31-20/h8-13H,2-7H2,1H3,(H,26,27,28)/b15-10+
InChIKeyXOWGQNFXTWHUGV-XNTDXEJSSA-N
MW551.45 g/mol
LogP6.32
Rot. Bonds5

About (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 10209466) has the molecular formula C21H22BrF3N2O3S2 and a molecular weight of 551.45 g/mol. Its IUPAC name is (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID10209466
Molecular FormulaC21H22BrF3N2O3S2
Molecular Weight551.45 g/mol
Exact Mass550.02
IUPAC Name(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCCCC2)C(=O)Nc2ncc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C21H22BrF3N2O3S2/c1-32(29,30)17-9-8-14(11-16(17)21(23,24)25)15(10-13-6-4-2-3-5-7-13)19(28)27-20-26-12-18(22)31-20/h8-13H,2-7H2,1H3,(H,26,27,28)/b15-10+
InChIKeyXOWGQNFXTWHUGV-XNTDXEJSSA-N
XLogP6.32
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 56.32
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-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 10209466) is (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\C2CCCCCC2)C(=O)Nc2ncc(Br)s2)cc1C(F)(F)F.
What is the InChIKey of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is XOWGQNFXTWHUGV-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H22BrF3N2O3S2/c1-32(29,30)17-9-8-14(11-16(17)21(23,24)25)15(10-13-6-4-2-3-5-7-13)19(28)27-20-26-12-18(22)31-20/h8-13H,2-7H2,1H3,(H,26,27,28)/b15-10+.
What are the key properties of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 551.45 g/mol, XLogP of 6.32, 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-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 10209466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).