2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide

C21H27BrN2S — CID 162647007

IUPAC2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide
SMILESBr.NCCc1nc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cs1
InChIInChI=1S/C21H26N2S.BrH/c22-6-5-20-23-19(13-24-20)17-1-3-18(4-2-17)21-10-14-7-15(11-21)9-16(8-14)12-21;/h1-4,13-16H,5-12,22H2;1H
InChIKeyYAOHZMXJYZXVNK-UHFFFAOYSA-N
MW419.43 g/mol
LogP5.36
Rot. Bonds4

About 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide

2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide (PubChem CID 162647007) has the molecular formula C21H27BrN2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide.

Molecular Properties

Compound Name2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide
PubChem CID162647007
Molecular FormulaC21H27BrN2S
Molecular Weight419.43 g/mol
Exact Mass418.11
IUPAC Name2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide
SMILESBr.NCCc1nc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cs1
InChIInChI=1S/C21H26N2S.BrH/c22-6-5-20-23-19(13-24-20)17-1-3-18(4-2-17)21-10-14-7-15(11-21)9-16(8-14)12-21;/h1-4,13-16H,5-12,22H2;1H
InChIKeyYAOHZMXJYZXVNK-UHFFFAOYSA-N
XLogP5.36
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide?
The IUPAC name of 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide (CID 162647007) is 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide.
What is the SMILES notation for 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide?
The canonical SMILES for 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide is Br.NCCc1nc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cs1.
What is the InChIKey of 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide?
The InChIKey is YAOHZMXJYZXVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S.BrH/c22-6-5-20-23-19(13-24-20)17-1-3-18(4-2-17)21-10-14-7-15(11-21)9-16(8-14)12-21;/h1-4,13-16H,5-12,22H2;1H.
What are the key properties of 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide?
2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide has a molecular weight of 419.43 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]ethanamine;hydrobromide is sourced from PubChem (CID 162647007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).