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

C23H31BrN2S — CID 162652447

IUPAC2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]-N,N-dimethylethanamine;hydrobromide
SMILESBr.CN(C)CCc1nc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cs1
InChIInChI=1S/C23H30N2S.BrH/c1-25(2)8-7-22-24-21(15-26-22)19-3-5-20(6-4-19)23-12-16-9-17(13-23)11-18(10-16)14-23;/h3-6,15-18H,7-14H2,1-2H3;1H
InChIKeyZKLKLEZSYGORPY-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.96
Rot. Bonds5

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

2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]-N,N-dimethylethanamine;hydrobromide (PubChem CID 162652447) has the molecular formula C23H31BrN2S and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]-N,N-dimethylethanamine;hydrobromide.

Molecular Properties

Compound Name2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]-N,N-dimethylethanamine;hydrobromide
PubChem CID162652447
Molecular FormulaC23H31BrN2S
Molecular Weight447.49 g/mol
Exact Mass446.14
IUPAC Name2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]-N,N-dimethylethanamine;hydrobromide
SMILESBr.CN(C)CCc1nc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cs1
InChIInChI=1S/C23H30N2S.BrH/c1-25(2)8-7-22-24-21(15-26-22)19-3-5-20(6-4-19)23-12-16-9-17(13-23)11-18(10-16)14-23;/h3-6,15-18H,7-14H2,1-2H3;1H
InChIKeyZKLKLEZSYGORPY-UHFFFAOYSA-N
XLogP5.96
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.96
H-Bond Donors ≤ 50
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]-N,N-dimethylethanamine;hydrobromide?
The IUPAC name of 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]-N,N-dimethylethanamine;hydrobromide (CID 162652447) is 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]-N,N-dimethylethanamine;hydrobromide.
What is the SMILES notation for 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]-N,N-dimethylethanamine;hydrobromide?
The canonical SMILES for 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]-N,N-dimethylethanamine;hydrobromide is Br.CN(C)CCc1nc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cs1.
What is the InChIKey of 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]-N,N-dimethylethanamine;hydrobromide?
The InChIKey is ZKLKLEZSYGORPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2S.BrH/c1-25(2)8-7-22-24-21(15-26-22)19-3-5-20(6-4-19)23-12-16-9-17(13-23)11-18(10-16)14-23;/h3-6,15-18H,7-14H2,1-2H3;1H.
What are the key properties of 2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]-N,N-dimethylethanamine;hydrobromide?
2-[4-[4-(1-adamantyl)phenyl]-1,3-thiazol-2-yl]-N,N-dimethylethanamine;hydrobromide has a molecular weight of 447.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 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]-N,N-dimethylethanamine;hydrobromide is sourced from PubChem (CID 162652447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).