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

C18H19BrN2O3S2 — CID 10115151

IUPAC(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2ncc(Br)s2)cc1
InChIInChI=1S/C18H19BrN2O3S2/c1-26(23,24)14-8-6-13(7-9-14)15(10-12-4-2-3-5-12)17(22)21-18-20-11-16(19)25-18/h6-12H,2-5H2,1H3,(H,20,21,22)/b15-10+
InChIKeyJOISSXZRHSAVRM-XNTDXEJSSA-N
MW455.40 g/mol
LogP4.52
Rot. Bonds5

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

(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 10115151) has the molecular formula C18H19BrN2O3S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID10115151
Molecular FormulaC18H19BrN2O3S2
Molecular Weight455.40 g/mol
Exact Mass454.00
IUPAC Name(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2ncc(Br)s2)cc1
InChIInChI=1S/C18H19BrN2O3S2/c1-26(23,24)14-8-6-13(7-9-14)15(10-12-4-2-3-5-12)17(22)21-18-20-11-16(19)25-18/h6-12H,2-5H2,1H3,(H,20,21,22)/b15-10+
InChIKeyJOISSXZRHSAVRM-XNTDXEJSSA-N
XLogP4.52
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.52
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

(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(2-thiazolyl)propanamide
CID 9886086
3-Cyclopentyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-propionamide
CID 9799942
(E)-3-cycloheptyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-acrylamide
CID 10111868
(E)-2-(3-bromo-4-methanesulfonyl-phenyl)-3-cyclopentyl-N-thiazol-2-yl-acrylamide
CID 10115152
(E)-2-(3-chloro-4-methanesulfonyl-phenyl)-3-cyclopentyl-N-thiazol-2-yl-acrylamide
CID 10136295
(E)-3-cyclooctyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-acrylamide
CID 10159013
(E)-N-(5-bromo-thiazol-2-yl)-3-cyclohexyl-2-(4-methanesulfonyl-3-trifluoromethyl-phenyl)-acrylamide
CID 10208969
(E)-N-(5-bromo-thiazol-2-yl)-3-cycloheptyl-2-(4-methanesulfonyl-3-trifluoromethyl-phenyl)-acrylamide
CID 10209466
(E)-4-cyclopentyl-2-(4-methanesulfonyl-phenyl)-but-2-enoic acid thiazol-2-ylamide
CID 10271714
(E)-3-cyclohexyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-acrylamide
CID 10293790
(E)-3-cyclohexyl-2-(4-methanesulfonyl-3-trifluoromethyl-phenyl)-N-thiazol-2-yl-acrylamide
CID 10298126
(E)-N-(5-bromo-thiazol-2-yl)-3-cycloheptyl-2-(4-methanesulfonyl-phenyl)-acrylamide
CID 10299638

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide (CID 10115151) is (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2ncc(Br)s2)cc1.
What is the InChIKey of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is JOISSXZRHSAVRM-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H19BrN2O3S2/c1-26(23,24)14-8-6-13(7-9-14)15(10-12-4-2-3-5-12)17(22)21-18-20-11-16(19)25-18/h6-12H,2-5H2,1H3,(H,20,21,22)/b15-10+.
What are the key properties of (E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 455.40 g/mol, XLogP of 4.52, 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-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 10115151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).