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

C22H27FN2S — CID 162667184

IUPAC2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N-methylethanamine
SMILESCNCCc1csc(-c2ccc(F)c(C34CC5CC(CC(C5)C3)C4)c2)n1
InChIInChI=1S/C22H27FN2S/c1-24-5-4-18-13-26-21(25-18)17-2-3-20(23)19(9-17)22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,13-16,24H,4-8,10-12H2,1H3
InChIKeyRVVIMYZPLZSSBO-UHFFFAOYSA-N
MW370.54 g/mol
LogP5.18
Rot. Bonds5

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

2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N-methylethanamine (PubChem CID 162667184) has the molecular formula C22H27FN2S and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N-methylethanamine
PubChem CID162667184
Molecular FormulaC22H27FN2S
Molecular Weight370.54 g/mol
Exact Mass370.19
IUPAC Name2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N-methylethanamine
SMILESCNCCc1csc(-c2ccc(F)c(C34CC5CC(CC(C5)C3)C4)c2)n1
InChIInChI=1S/C22H27FN2S/c1-24-5-4-18-13-26-21(25-18)17-2-3-20(23)19(9-17)22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,13-16,24H,4-8,10-12H2,1H3
InChIKeyRVVIMYZPLZSSBO-UHFFFAOYSA-N
XLogP5.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.18
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]-N-methylethanamine?
The IUPAC name of 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N-methylethanamine (CID 162667184) is 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N-methylethanamine is CNCCc1csc(-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]-N-methylethanamine?
The InChIKey is RVVIMYZPLZSSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2S/c1-24-5-4-18-13-26-21(25-18)17-2-3-20(23)19(9-17)22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,13-16,24H,4-8,10-12H2,1H3.
What are the key properties of 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N-methylethanamine?
2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N-methylethanamine has a molecular weight of 370.54 g/mol, XLogP of 5.18, 5 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]-N-methylethanamine is sourced from PubChem (CID 162667184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).