2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride

C18H22ClN5O3S — CID 119749277

IUPAC2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(Cn2ncc(C)c2NC(=O)c2csc(CN)n2)cc1OC.Cl
InChIInChI=1S/C18H21N5O3S.ClH/c1-11-8-20-23(9-12-4-5-14(25-2)15(6-12)26-3)17(11)22-18(24)13-10-27-16(7-19)21-13;/h4-6,8,10H,7,9,19H2,1-3H3,(H,22,24);1H
InChIKeyUWXXBJRIOWVBJB-UHFFFAOYSA-N
MW423.93 g/mol
LogP2.85
Rot. Bonds7

About 2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119749277) has the molecular formula C18H22ClN5O3S and a molecular weight of 423.93 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119749277
Molecular FormulaC18H22ClN5O3S
Molecular Weight423.93 g/mol
Exact Mass423.11
IUPAC Name2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(Cn2ncc(C)c2NC(=O)c2csc(CN)n2)cc1OC.Cl
InChIInChI=1S/C18H21N5O3S.ClH/c1-11-8-20-23(9-12-4-5-14(25-2)15(6-12)26-3)17(11)22-18(24)13-10-27-16(7-19)21-13;/h4-6,8,10H,7,9,19H2,1-3H3,(H,22,24);1H
InChIKeyUWXXBJRIOWVBJB-UHFFFAOYSA-N
XLogP2.85
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dichlorophenyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]acetamide
CID 60585679
2-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119777161
2-(aminomethyl)-N-[(3-methoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 119747520
2-(aminomethyl)-N-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66377615
N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 47074150
2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119786408
N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide
CID 60585893
2-(aminomethyl)-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119774846
2-(2-aminoethyl)-N-(4,5-dimethoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120617060
2-(aminomethyl)-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-4-carboxamide
CID 107625791
N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 47074151
2-(aminomethyl)-N-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 119749277) is 2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride is COc1ccc(Cn2ncc(C)c2NC(=O)c2csc(CN)n2)cc1OC.Cl.
What is the InChIKey of 2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is UWXXBJRIOWVBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S.ClH/c1-11-8-20-23(9-12-4-5-14(25-2)15(6-12)26-3)17(11)22-18(24)13-10-27-16(7-19)21-13;/h4-6,8,10H,7,9,19H2,1-3H3,(H,22,24);1H.
What are the key properties of 2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 423.93 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119749277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).