2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride

C17H26Cl2N4OS — CID 119899248

IUPAC2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCC(CCNC(=O)c1csc(CN)n1)N(C)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C17H24N4OS.2ClH/c1-13(21(2)11-14-6-4-3-5-7-14)8-9-19-17(22)15-12-23-16(10-18)20-15;;/h3-7,12-13H,8-11,18H2,1-2H3,(H,19,22);2*1H
InChIKeyIKYGECSHVLGBGE-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.09
Rot. Bonds8

About 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride

2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119899248) has the molecular formula C17H26Cl2N4OS and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119899248
Molecular FormulaC17H26Cl2N4OS
Molecular Weight405.40 g/mol
Exact Mass404.12
IUPAC Name2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCC(CCNC(=O)c1csc(CN)n1)N(C)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C17H24N4OS.2ClH/c1-13(21(2)11-14-6-4-3-5-7-14)8-9-19-17(22)15-12-23-16(10-18)20-15;;/h3-7,12-13H,8-11,18H2,1-2H3,(H,19,22);2*1H
InChIKeyIKYGECSHVLGBGE-UHFFFAOYSA-N
XLogP3.09
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
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2-(aminomethyl)-N-benzyl-N-(1-cyclopropylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119679047
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
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2-(aminomethyl)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 83109262
2-(aminomethyl)-N-[3-(N-ethylanilino)propyl]-1,3-thiazole-4-carboxamide
CID 119835722
2-(aminomethyl)-N-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119687938
ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride
CID 119755403
2-(2-aminoethyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616033
3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride
CID 119954189
2-(aminomethyl)-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66375870
2-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119763190

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119899248) is 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride is CC(CCNC(=O)c1csc(CN)n1)N(C)Cc1ccccc1.Cl.Cl.
What is the InChIKey of 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is IKYGECSHVLGBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.2ClH/c1-13(21(2)11-14-6-4-3-5-7-14)8-9-19-17(22)15-12-23-16(10-18)20-15;;/h3-7,12-13H,8-11,18H2,1-2H3,(H,19,22);2*1H.
What are the key properties of 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 405.40 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119899248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).