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

C22H28N2S — CID 162665117

IUPAC2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine
SMILESCNCCc1csc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)n1
InChIInChI=1S/C22H28N2S/c1-23-7-6-20-14-25-21(24-20)18-2-4-19(5-3-18)22-11-15-8-16(12-22)10-17(9-15)13-22/h2-5,14-17,23H,6-13H2,1H3
InChIKeyKAFFAOBFSHWWAA-UHFFFAOYSA-N
MW352.55 g/mol
LogP5.04
Rot. Bonds5

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

2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine (PubChem CID 162665117) has the molecular formula C22H28N2S and a molecular weight of 352.55 g/mol. Its IUPAC name is 2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine
PubChem CID162665117
Molecular FormulaC22H28N2S
Molecular Weight352.55 g/mol
Exact Mass352.20
IUPAC Name2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine
SMILESCNCCc1csc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)n1
InChIInChI=1S/C22H28N2S/c1-23-7-6-20-14-25-21(24-20)18-2-4-19(5-3-18)22-11-15-8-16(12-22)10-17(9-15)13-22/h2-5,14-17,23H,6-13H2,1H3
InChIKeyKAFFAOBFSHWWAA-UHFFFAOYSA-N
XLogP5.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine?
The IUPAC name of 2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine (CID 162665117) is 2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine is CNCCc1csc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)n1.
What is the InChIKey of 2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine?
The InChIKey is KAFFAOBFSHWWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2S/c1-23-7-6-20-14-25-21(24-20)18-2-4-19(5-3-18)22-11-15-8-16(12-22)10-17(9-15)13-22/h2-5,14-17,23H,6-13H2,1H3.
What are the key properties of 2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine?
2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine has a molecular weight of 352.55 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-adamantyl)phenyl]-1,3-thiazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 162665117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).