5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride

C16H21BrClN3OS — CID 120904048

IUPAC5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride
SMILESCl.Nc1ncc(CN(Cc2cccc(Br)c2)C2CCOCC2)s1
InChIInChI=1S/C16H20BrN3OS.ClH/c17-13-3-1-2-12(8-13)10-20(14-4-6-21-7-5-14)11-15-9-19-16(18)22-15;/h1-3,8-9,14H,4-7,10-11H2,(H2,18,19);1H
InChIKeyGHJYXVKGLATXPT-UHFFFAOYSA-N
MW418.79 g/mol
LogP4.09
Rot. Bonds5

About 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride

5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride (PubChem CID 120904048) has the molecular formula C16H21BrClN3OS and a molecular weight of 418.79 g/mol. Its IUPAC name is 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride
PubChem CID120904048
Molecular FormulaC16H21BrClN3OS
Molecular Weight418.79 g/mol
Exact Mass417.03
IUPAC Name5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride
SMILESCl.Nc1ncc(CN(Cc2cccc(Br)c2)C2CCOCC2)s1
InChIInChI=1S/C16H20BrN3OS.ClH/c17-13-3-1-2-12(8-13)10-20(14-4-6-21-7-5-14)11-15-9-19-16(18)22-15;/h1-3,8-9,14H,4-7,10-11H2,(H2,18,19);1H
InChIKeyGHJYXVKGLATXPT-UHFFFAOYSA-N
XLogP4.09
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine
CID 120904049
5-[[(5-bromo-2-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-amine
CID 120902643
N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride
CID 120849541
5-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-1,3-thiazol-2-amine
CID 120898292
N-[(3-bromophenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 63711588
5-[[cyclopropyl(propyl)amino]methyl]-1,3-thiazol-2-amine
CID 79772205
2-[(2-amino-1,3-thiazol-5-yl)methyl-cyclopentylamino]ethanol
CID 79771274
5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120900881
5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-2-amine
CID 120898371
5-[[cyclopropyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120898662
5-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-1,3-thiazol-2-amine
CID 79772147
2-[(3-bromophenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide
CID 77044474

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride (CID 120904048) is 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride is Cl.Nc1ncc(CN(Cc2cccc(Br)c2)C2CCOCC2)s1.
What is the InChIKey of 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is GHJYXVKGLATXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3OS.ClH/c17-13-3-1-2-12(8-13)10-20(14-4-6-21-7-5-14)11-15-9-19-16(18)22-15;/h1-3,8-9,14H,4-7,10-11H2,(H2,18,19);1H.
What are the key properties of 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride?
5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 418.79 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 120904048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).