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

C16H17FN2OS — CID 18149479

IUPAC(E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)N(C)C(C)c2ccc(F)cc2)cs1
InChIInChI=1S/C16H17FN2OS/c1-11(13-4-6-14(17)7-5-13)19(3)16(20)9-8-15-10-21-12(2)18-15/h4-11H,1-3H3/b9-8+
InChIKeyRMDFUABWNZSHJR-CMDGGOBGSA-N
MW304.39 g/mol
LogP3.82
Rot. Bonds4

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

(E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 18149479) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is (E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID18149479
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name(E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)N(C)C(C)c2ccc(F)cc2)cs1
InChIInChI=1S/C16H17FN2OS/c1-11(13-4-6-14(17)7-5-13)19(3)16(20)9-8-15-10-21-12(2)18-15/h4-11H,1-3H3/b9-8+
InChIKeyRMDFUABWNZSHJR-CMDGGOBGSA-N
XLogP3.82
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 18149479) is (E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)N(C)C(C)c2ccc(F)cc2)cs1.
What is the InChIKey of (E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is RMDFUABWNZSHJR-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-11(13-4-6-14(17)7-5-13)19(3)16(20)9-8-15-10-21-12(2)18-15/h4-11H,1-3H3/b9-8+.
What are the key properties of (E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 304.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 18149479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).