3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride

C21H24ClN3O4S — CID 154921332

IUPAC3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride
SMILESCOc1cc(Oc2cc(C(=O)NCc3nc(C)cs3)ccc2OC)ccc1CN.Cl
InChIInChI=1S/C21H23N3O4S.ClH/c1-13-12-29-20(24-13)11-23-21(25)14-5-7-17(26-2)19(8-14)28-16-6-4-15(10-22)18(9-16)27-3;/h4-9,12H,10-11,22H2,1-3H3,(H,23,25);1H
InChIKeyJPVYKPKQWMDOTB-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.07
Rot. Bonds8

About 3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride

3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride (PubChem CID 154921332) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride
PubChem CID154921332
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride
SMILESCOc1cc(Oc2cc(C(=O)NCc3nc(C)cs3)ccc2OC)ccc1CN.Cl
InChIInChI=1S/C21H23N3O4S.ClH/c1-13-12-29-20(24-13)11-23-21(25)14-5-7-17(26-2)19(8-14)28-16-6-4-15(10-22)18(9-16)27-3;/h4-9,12H,10-11,22H2,1-3H3,(H,23,25);1H
InChIKeyJPVYKPKQWMDOTB-UHFFFAOYSA-N
XLogP4.07
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 71691502
4-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 60709490
3-hydroxy-4-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 60709417
2-hydrazinyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine-4-carboxamide
CID 62247850
ethyl 2-[[(3-chloro-4-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 165403795
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 51291464
3,4-dimethoxy-N-[(2-methyl-1,3-oxazol-4-yl)methyl]benzamide
CID 110714594
2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 110746438
5-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 60725191
N-benzyl-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzamide
CID 121094285
4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide
CID 81448940
2-[[(3-cyclopentyloxy-4-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527073

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride?
The IUPAC name of 3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride (CID 154921332) is 3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride.
What is the SMILES notation for 3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride?
The canonical SMILES for 3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride is COc1cc(Oc2cc(C(=O)NCc3nc(C)cs3)ccc2OC)ccc1CN.Cl.
What is the InChIKey of 3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride?
The InChIKey is JPVYKPKQWMDOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S.ClH/c1-13-12-29-20(24-13)11-23-21(25)14-5-7-17(26-2)19(8-14)28-16-6-4-15(10-22)18(9-16)27-3;/h4-9,12H,10-11,22H2,1-3H3,(H,23,25);1H.
What are the key properties of 3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride?
3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride has a molecular weight of 449.96 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide;hydrochloride is sourced from PubChem (CID 154921332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).