N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine

C15H15FN2S — CID 115660169

IUPACN-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H15FN2S/c1-3-4-11(2)17-9-14-10-19-15(18-14)12-5-7-13(16)8-6-12/h1,5-8,10-11,17H,4,9H2,2H3
InChIKeySMHLQIMQHGZDCO-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.45
Rot. Bonds5

About N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine

N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine (PubChem CID 115660169) has the molecular formula C15H15FN2S and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine
PubChem CID115660169
Molecular FormulaC15H15FN2S
Molecular Weight274.36 g/mol
Exact Mass274.09
IUPAC NameN-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H15FN2S/c1-3-4-11(2)17-9-14-10-19-15(18-14)12-5-7-13(16)8-6-12/h1,5-8,10-11,17H,4,9H2,2H3
InChIKeySMHLQIMQHGZDCO-UHFFFAOYSA-N
XLogP3.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine?
The IUPAC name of N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine (CID 115660169) is N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine?
The canonical SMILES for N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine is C#CCC(C)NCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine?
The InChIKey is SMHLQIMQHGZDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2S/c1-3-4-11(2)17-9-14-10-19-15(18-14)12-5-7-13(16)8-6-12/h1,5-8,10-11,17H,4,9H2,2H3.
What are the key properties of N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine?
N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine has a molecular weight of 274.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pent-4-yn-2-amine is sourced from PubChem (CID 115660169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).