(E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide

C20H18FN3OS — CID 110305238

IUPAC(E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide
SMILESC/C(=C\c1ccccc1F)C(=O)NCCc1csc(-c2ccncc2)n1
InChIInChI=1S/C20H18FN3OS/c1-14(12-16-4-2-3-5-18(16)21)19(25)23-11-8-17-13-26-20(24-17)15-6-9-22-10-7-15/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,25)/b14-12+
InChIKeyGXOLTBQZGVOYKP-WYMLVPIESA-N
MW367.45 g/mol
LogP4.11
Rot. Bonds6

About (E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide

(E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide (PubChem CID 110305238) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide
PubChem CID110305238
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name(E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide
SMILESC/C(=C\c1ccccc1F)C(=O)NCCc1csc(-c2ccncc2)n1
InChIInChI=1S/C20H18FN3OS/c1-14(12-16-4-2-3-5-18(16)21)19(25)23-11-8-17-13-26-20(24-17)15-6-9-22-10-7-15/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,25)/b14-12+
InChIKeyGXOLTBQZGVOYKP-WYMLVPIESA-N
XLogP4.11
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide (CID 110305238) is (E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide is C/C(=C\c1ccccc1F)C(=O)NCCc1csc(-c2ccncc2)n1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide?
The InChIKey is GXOLTBQZGVOYKP-WYMLVPIESA-N. The full InChI is InChI=1S/C20H18FN3OS/c1-14(12-16-4-2-3-5-18(16)21)19(25)23-11-8-17-13-26-20(24-17)15-6-9-22-10-7-15/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,25)/b14-12+.
What are the key properties of (E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide has a molecular weight of 367.45 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 110305238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).