N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride

C21H26ClN3OS — CID 120912627

IUPACN'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)Cc1csc(COc2ccccc2)n1
InChIInChI=1S/C21H25N3OS.ClH/c22-12-14-24(13-11-18-7-3-1-4-8-18)15-19-17-26-21(23-19)16-25-20-9-5-2-6-10-20;/h1-10,17H,11-16,22H2;1H
InChIKeyPGOSYJGHXRGFCF-UHFFFAOYSA-N
MW403.98 g/mol
LogP4.15
Rot. Bonds10

About N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride

N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride (PubChem CID 120912627) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
PubChem CID120912627
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC NameN'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)Cc1csc(COc2ccccc2)n1
InChIInChI=1S/C21H25N3OS.ClH/c22-12-14-24(13-11-18-7-3-1-4-8-18)15-19-17-26-21(23-19)16-25-20-9-5-2-6-10-20;/h1-10,17H,11-16,22H2;1H
InChIKeyPGOSYJGHXRGFCF-UHFFFAOYSA-N
XLogP4.15
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride with MolForge

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Related Compounds

N'-benzyl-N'-[(2-propyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 104859057
N'-(2-phenylethyl)-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 120871869
N'-benzyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 104859101
N'-[(6-ethoxy-2-pyridinyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120912540
2-[4-[[methyl(2-phenylethyl)amino]methyl]-1,3-thiazol-2-yl]ethanamine
CID 66386882
N'-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872049
N'-benzyl-N'-[(4-propyl-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
CID 120844378
N-(2-methoxyethyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 46009187
N'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120912672
N-[4-[[2-aminoethyl(2-phenylethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide
CID 120912564
N'-benzyl-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 104869995
N'-(2-phenylethyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 120872561

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride (CID 120912627) is N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride is Cl.NCCN(CCc1ccccc1)Cc1csc(COc2ccccc2)n1.
What is the InChIKey of N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The InChIKey is PGOSYJGHXRGFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS.ClH/c22-12-14-24(13-11-18-7-3-1-4-8-18)15-19-17-26-21(23-19)16-25-20-9-5-2-6-10-20;/h1-10,17H,11-16,22H2;1H.
What are the key properties of N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 120912627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).