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

C20H25BrN2S — CID 162671953

IUPAC[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide
SMILESBr.NCc1nc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cs1
InChIInChI=1S/C20H24N2S.BrH/c21-11-19-22-18(12-23-19)16-1-3-17(4-2-16)20-8-13-5-14(9-20)7-15(6-13)10-20;/h1-4,12-15H,5-11,21H2;1H
InChIKeyXXOTWQWHBQOPQD-UHFFFAOYSA-N
MW405.41 g/mol
LogP5.31
Rot. Bonds3

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

[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide (PubChem CID 162671953) has the molecular formula C20H25BrN2S and a molecular weight of 405.41 g/mol. Its IUPAC name is [4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide.

Molecular Properties

Compound Name[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide
PubChem CID162671953
Molecular FormulaC20H25BrN2S
Molecular Weight405.41 g/mol
Exact Mass404.09
IUPAC Name[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide
SMILESBr.NCc1nc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cs1
InChIInChI=1S/C20H24N2S.BrH/c21-11-19-22-18(12-23-19)16-1-3-17(4-2-16)20-8-13-5-14(9-20)7-15(6-13)10-20;/h1-4,12-15H,5-11,21H2;1H
InChIKeyXXOTWQWHBQOPQD-UHFFFAOYSA-N
XLogP5.31
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide?
The IUPAC name of [4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide (CID 162671953) is [4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide.
What is the SMILES notation for [4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide?
The canonical SMILES for [4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide is Br.NCc1nc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cs1.
What is the InChIKey of [4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide?
The InChIKey is XXOTWQWHBQOPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S.BrH/c21-11-19-22-18(12-23-19)16-1-3-17(4-2-16)20-8-13-5-14(9-20)7-15(6-13)10-20;/h1-4,12-15H,5-11,21H2;1H.
What are the key properties of [4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide?
[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide has a molecular weight of 405.41 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]methanamine;hydrobromide is sourced from PubChem (CID 162671953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).