2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine

C21H25FN2S — CID 162651532

IUPAC2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine
SMILESNCCc1csc(-c2ccc(F)c(C34CC5CC(CC(C5)C3)C4)c2)n1
InChIInChI=1S/C21H25FN2S/c22-19-2-1-16(20-24-17(3-4-23)12-25-20)8-18(19)21-9-13-5-14(10-21)7-15(6-13)11-21/h1-2,8,12-15H,3-7,9-11,23H2
InChIKeyBBEWMZPOLJCHHT-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.92
Rot. Bonds4

About 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine

2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine (PubChem CID 162651532) has the molecular formula C21H25FN2S and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine
PubChem CID162651532
Molecular FormulaC21H25FN2S
Molecular Weight356.51 g/mol
Exact Mass356.17
IUPAC Name2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine
SMILESNCCc1csc(-c2ccc(F)c(C34CC5CC(CC(C5)C3)C4)c2)n1
InChIInChI=1S/C21H25FN2S/c22-19-2-1-16(20-24-17(3-4-23)12-25-20)8-18(19)21-9-13-5-14(10-21)7-15(6-13)11-21/h1-2,8,12-15H,3-7,9-11,23H2
InChIKeyBBEWMZPOLJCHHT-UHFFFAOYSA-N
XLogP4.92
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine?
The IUPAC name of 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine (CID 162651532) is 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine.
What is the SMILES notation for 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine?
The canonical SMILES for 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine is NCCc1csc(-c2ccc(F)c(C34CC5CC(CC(C5)C3)C4)c2)n1.
What is the InChIKey of 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine?
The InChIKey is BBEWMZPOLJCHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2S/c22-19-2-1-16(20-24-17(3-4-23)12-25-20)8-18(19)21-9-13-5-14(10-21)7-15(6-13)11-21/h1-2,8,12-15H,3-7,9-11,23H2.
What are the key properties of 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine?
2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine has a molecular weight of 356.51 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]ethanamine is sourced from PubChem (CID 162651532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).