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

C23H29FN2S — CID 162652638

IUPAC2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1csc(-c2ccc(F)c(C34CC5CC(CC(C5)C3)C4)c2)n1
InChIInChI=1S/C23H29FN2S/c1-26(2)6-5-19-14-27-22(25-19)18-3-4-21(24)20(10-18)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,14-17H,5-9,11-13H2,1-2H3
InChIKeyJISWMUVWPGXODP-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.52
Rot. Bonds5

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

2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N,N-dimethylethanamine (PubChem CID 162652638) has the molecular formula C23H29FN2S and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N,N-dimethylethanamine
PubChem CID162652638
Molecular FormulaC23H29FN2S
Molecular Weight384.56 g/mol
Exact Mass384.20
IUPAC Name2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1csc(-c2ccc(F)c(C34CC5CC(CC(C5)C3)C4)c2)n1
InChIInChI=1S/C23H29FN2S/c1-26(2)6-5-19-14-27-22(25-19)18-3-4-21(24)20(10-18)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,14-17H,5-9,11-13H2,1-2H3
InChIKeyJISWMUVWPGXODP-UHFFFAOYSA-N
XLogP5.52
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.52
H-Bond Donors ≤ 50
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,N-dimethylethanamine?
The IUPAC name of 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N,N-dimethylethanamine (CID 162652638) is 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N,N-dimethylethanamine is CN(C)CCc1csc(-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,N-dimethylethanamine?
The InChIKey is JISWMUVWPGXODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2S/c1-26(2)6-5-19-14-27-22(25-19)18-3-4-21(24)20(10-18)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,14-17H,5-9,11-13H2,1-2H3.
What are the key properties of 2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N,N-dimethylethanamine?
2-[2-[3-(1-adamantyl)-4-fluorophenyl]-1,3-thiazol-4-yl]-N,N-dimethylethanamine has a molecular weight of 384.56 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 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,N-dimethylethanamine is sourced from PubChem (CID 162652638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).