3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide

C14H19F3N2O2S — CID 91943027

IUPAC3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide
SMILESCC(C)(C)c1ncc(C=CC(=O)NCCC(O)C(F)(F)F)s1
InChIInChI=1S/C14H19F3N2O2S/c1-13(2,3)12-19-8-9(22-12)4-5-11(21)18-7-6-10(20)14(15,16)17/h4-5,8,10,20H,6-7H2,1-3H3,(H,18,21)
InChIKeyCAGUIKXCBYUVNR-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.88
Rot. Bonds5

About 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide

3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide (PubChem CID 91943027) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide
PubChem CID91943027
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide
SMILESCC(C)(C)c1ncc(C=CC(=O)NCCC(O)C(F)(F)F)s1
InChIInChI=1S/C14H19F3N2O2S/c1-13(2,3)12-19-8-9(22-12)4-5-11(21)18-7-6-10(20)14(15,16)17/h4-5,8,10,20H,6-7H2,1-3H3,(H,18,21)
InChIKeyCAGUIKXCBYUVNR-UHFFFAOYSA-N
XLogP2.88
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide
CID 75422805
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
CID 111470305
(2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide
CID 96562634
N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
CID 71960773
(E)-N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enamide
CID 96560497
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 75407883
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide
CID 91643667
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide
CID 166219275
(2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid
CID 91943272
tert-butyl N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]carbamate
CID 133059461
methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate
CID 75407250
6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid
CID 77024820

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide?
The IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide (CID 91943027) is 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide.
What is the SMILES notation for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide?
The canonical SMILES for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide is CC(C)(C)c1ncc(C=CC(=O)NCCC(O)C(F)(F)F)s1.
What is the InChIKey of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide?
The InChIKey is CAGUIKXCBYUVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-13(2,3)12-19-8-9(22-12)4-5-11(21)18-7-6-10(20)14(15,16)17/h4-5,8,10,20H,6-7H2,1-3H3,(H,18,21).
What are the key properties of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide?
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide has a molecular weight of 336.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4,4,4-trifluoro-3-hydroxybutyl)prop-2-enamide is sourced from PubChem (CID 91943027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).