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

C16H17FN2OS — CID 72687764

IUPAC3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide
SMILESCCC(NC(=O)C=Cc1ccc(F)cc1)c1nc(C)cs1
InChIInChI=1S/C16H17FN2OS/c1-3-14(16-18-11(2)10-21-16)19-15(20)9-6-12-4-7-13(17)8-5-12/h4-10,14H,3H2,1-2H3,(H,19,20)
InChIKeyMLULXKXJGGBULN-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.87
Rot. Bonds5

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

3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide (PubChem CID 72687764) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide
PubChem CID72687764
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide
SMILESCCC(NC(=O)C=Cc1ccc(F)cc1)c1nc(C)cs1
InChIInChI=1S/C16H17FN2OS/c1-3-14(16-18-11(2)10-21-16)19-15(20)9-6-12-4-7-13(17)8-5-12/h4-10,14H,3H2,1-2H3,(H,19,20)
InChIKeyMLULXKXJGGBULN-UHFFFAOYSA-N
XLogP3.87
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 898821
(E)-3-(4-fluorophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 17327962
(E)-3-(4-aminophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 115344286
(E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide
CID 99996485
2-amino-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide;dihydrochloride
CID 119879043
1-amino-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119878993
4-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]benzene-1,4-dicarboxamide
CID 119121653
4-(methylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]butanamide;dihydrochloride
CID 119879007
N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-3-carboxamide
CID 119879072
N-[1-(5-methyl-1H-imidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 171135015
(E)-3-(4-fluorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016192
(E)-3-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016193

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide (CID 72687764) is 3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide is CCC(NC(=O)C=Cc1ccc(F)cc1)c1nc(C)cs1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide?
The InChIKey is MLULXKXJGGBULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-3-14(16-18-11(2)10-21-16)19-15(20)9-6-12-4-7-13(17)8-5-12/h4-10,14H,3H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide?
3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide has a molecular weight of 304.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 72687764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).