N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride

C17H24BrCl2N3OS — CID 119571480

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
SMILESCCC(CC)(CN)NC(=O)Cc1csc(-c2cccc(Br)c2)n1.Cl.Cl
InChIInChI=1S/C17H22BrN3OS.2ClH/c1-3-17(4-2,11-19)21-15(22)9-14-10-23-16(20-14)12-6-5-7-13(18)8-12;;/h5-8,10H,3-4,9,11,19H2,1-2H3,(H,21,22);2*1H
InChIKeyZRHNABIMYSJNGK-UHFFFAOYSA-N
MW469.28 g/mol
LogP4.59
Rot. Bonds7

About N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride

N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride (PubChem CID 119571480) has the molecular formula C17H24BrCl2N3OS and a molecular weight of 469.28 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
PubChem CID119571480
Molecular FormulaC17H24BrCl2N3OS
Molecular Weight469.28 g/mol
Exact Mass467.02
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
SMILESCCC(CC)(CN)NC(=O)Cc1csc(-c2cccc(Br)c2)n1.Cl.Cl
InChIInChI=1S/C17H22BrN3OS.2ClH/c1-3-17(4-2,11-19)21-15(22)9-14-10-23-16(20-14)12-6-5-7-13(18)8-12;;/h5-8,10H,3-4,9,11,19H2,1-2H3,(H,21,22);2*1H
InChIKeyZRHNABIMYSJNGK-UHFFFAOYSA-N
XLogP4.59
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-methylpropyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119629857
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119571076
ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602656
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 30267673
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 9489302
N-[2-(aminomethyl)cyclopentyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119604473
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 9455412
2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-N-tert-butylacetamide
CID 110450278
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanamide
CID 78795361
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2,4-dimethylphenyl)acetamide
CID 43029721
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)acetamide
CID 55363994
N-[3-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55537490

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride (CID 119571480) is N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride is CCC(CC)(CN)NC(=O)Cc1csc(-c2cccc(Br)c2)n1.Cl.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride?
The InChIKey is ZRHNABIMYSJNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3OS.2ClH/c1-3-17(4-2,11-19)21-15(22)9-14-10-23-16(20-14)12-6-5-7-13(18)8-12;;/h5-8,10H,3-4,9,11,19H2,1-2H3,(H,21,22);2*1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride has a molecular weight of 469.28 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride is sourced from PubChem (CID 119571480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).