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

C18H20FN3O2S — CID 17441393

IUPAC(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=O)CN(C)C(=O)/C=C/c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H20FN3O2S/c1-12(2)20-16(23)10-22(3)17(24)9-8-15-11-25-18(21-15)13-4-6-14(19)7-5-13/h4-9,11-12H,10H2,1-3H3,(H,20,23)/b9-8+
InChIKeyCWUBHLAJIGULJU-CMDGGOBGSA-N
MW361.44 g/mol
LogP2.95
Rot. Bonds6

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

(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 17441393) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
PubChem CID17441393
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=O)CN(C)C(=O)/C=C/c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H20FN3O2S/c1-12(2)20-16(23)10-22(3)17(24)9-8-15-11-25-18(21-15)13-4-6-14(19)7-5-13/h4-9,11-12H,10H2,1-3H3,(H,20,23)/b9-8+
InChIKeyCWUBHLAJIGULJU-CMDGGOBGSA-N
XLogP2.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.95
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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Related Compounds

(E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide
CID 17492499
(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 24532515
(E)-N-ethyl-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 27007322
3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-ylprop-2-en-1-amine
CID 79347924
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9475514
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
(E)-3-(4-ethylphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9476516
(E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 18149479
(E)-N-(2-ethylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 24524728
N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide
CID 72684489
(Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide
CID 98375628
N-(2-hydroxypropyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 76940068

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (CID 17441393) is (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is CC(C)NC(=O)CN(C)C(=O)/C=C/c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is CWUBHLAJIGULJU-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-12(2)20-16(23)10-22(3)17(24)9-8-15-11-25-18(21-15)13-4-6-14(19)7-5-13/h4-9,11-12H,10H2,1-3H3,(H,20,23)/b9-8+.
What are the key properties of (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 361.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 17441393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).