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

C19H29Cl2N3O2S — CID 119571076

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
SMILESCCOc1ccc(-c2nc(CC(=O)NC(CC)(CC)CN)cs2)cc1.Cl.Cl
InChIInChI=1S/C19H27N3O2S.2ClH/c1-4-19(5-2,13-20)22-17(23)11-15-12-25-18(21-15)14-7-9-16(10-8-14)24-6-3;;/h7-10,12H,4-6,11,13,20H2,1-3H3,(H,22,23);2*1H
InChIKeyWWWOWPNWPBBBHG-UHFFFAOYSA-N
MW434.43 g/mol
LogP4.23
Rot. Bonds9

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

N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride (PubChem CID 119571076) has the molecular formula C19H29Cl2N3O2S and a molecular weight of 434.43 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
PubChem CID119571076
Molecular FormulaC19H29Cl2N3O2S
Molecular Weight434.43 g/mol
Exact Mass433.14
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
SMILESCCOc1ccc(-c2nc(CC(=O)NC(CC)(CC)CN)cs2)cc1.Cl.Cl
InChIInChI=1S/C19H27N3O2S.2ClH/c1-4-19(5-2,13-20)22-17(23)11-15-12-25-18(21-15)14-7-9-16(10-8-14)24-6-3;;/h7-10,12H,4-6,11,13,20H2,1-3H3,(H,22,23);2*1H
InChIKeyWWWOWPNWPBBBHG-UHFFFAOYSA-N
XLogP4.23
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-ethylbutyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119642700
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119571480
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 55569763
N-(2,5-dimethylphenyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 46585808
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide
CID 55569851
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(pyrrolidin-2-ylmethyl)acetamide;dihydrochloride
CID 119513323
N-(1-amino-2-methylpropan-2-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 119521950
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 55658227
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)acetamide
CID 55783007
ethyl 3-[[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 39631537
N-(1-aminopropan-2-yl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119584095
N-(3-acetamidophenyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 46584283

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride (CID 119571076) is N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride is CCOc1ccc(-c2nc(CC(=O)NC(CC)(CC)CN)cs2)cc1.Cl.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride?
The InChIKey is WWWOWPNWPBBBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.2ClH/c1-4-19(5-2,13-20)22-17(23)11-15-12-25-18(21-15)14-7-9-16(10-8-14)24-6-3;;/h7-10,12H,4-6,11,13,20H2,1-3H3,(H,22,23);2*1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride has a molecular weight of 434.43 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride is sourced from PubChem (CID 119571076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).