2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride

C16H22ClN3OS — CID 119688844

IUPAC2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCCC(C)N(Cc1ccccc1)C(=O)c1csc(CN)n1.Cl
InChIInChI=1S/C16H21N3OS.ClH/c1-3-12(2)19(10-13-7-5-4-6-8-13)16(20)14-11-21-15(9-17)18-14;/h4-8,11-12H,3,9-10,17H2,1-2H3;1H
InChIKeyDCTOSIUKNNDJPH-UHFFFAOYSA-N
MW339.89 g/mol
LogP3.46
Rot. Bonds6

About 2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride

2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119688844) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is 2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119688844
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCCC(C)N(Cc1ccccc1)C(=O)c1csc(CN)n1.Cl
InChIInChI=1S/C16H21N3OS.ClH/c1-3-12(2)19(10-13-7-5-4-6-8-13)16(20)14-11-21-15(9-17)18-14;/h4-8,11-12H,3,9-10,17H2,1-2H3;1H
InChIKeyDCTOSIUKNNDJPH-UHFFFAOYSA-N
XLogP3.46
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618164
2-(aminomethyl)-N-benzyl-N-(1-cyclopropylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119679047
2-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 119723226
2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119899248
2-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 66377502
2-(2-aminoethyl)-N-benzyl-N-(1-cyclopropylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120617053
2-(2-aminoethyl)-N-benzyl-N-(1-cyclopropylethyl)-1,3-thiazole-4-carboxamide
CID 120617054
2-(aminomethyl)-N-ethyl-N-(2-methylbutyl)-1,3-thiazole-4-carboxamide
CID 79470567
2-(aminomethyl)-N-(2-amino-2-oxoethyl)-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 119807887
2-(aminomethyl)-N-[[4-(2-methoxyphenyl)phenyl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 119802458
2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
CID 119835673
3-amino-N-benzyl-N-butan-2-ylthiophene-2-carboxamide
CID 61116582

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride (CID 119688844) is 2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride is CCC(C)N(Cc1ccccc1)C(=O)c1csc(CN)n1.Cl.
What is the InChIKey of 2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is DCTOSIUKNNDJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.ClH/c1-3-12(2)19(10-13-7-5-4-6-8-13)16(20)14-11-21-15(9-17)18-14;/h4-8,11-12H,3,9-10,17H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 339.89 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119688844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).