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

C18H25Cl2N3OS — CID 119609820

IUPACN-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1CCCCC1NC(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C18H23N3OS.2ClH/c19-11-14-8-4-5-9-15(14)21-18(22)16-12-23-17(20-16)10-13-6-2-1-3-7-13;;/h1-3,6-7,12,14-15H,4-5,8-11,19H2,(H,21,22);2*1H
InChIKeyRELCDZGMWUULJG-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.82
Rot. Bonds5

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

N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119609820) has the molecular formula C18H25Cl2N3OS and a molecular weight of 402.39 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119609820
Molecular FormulaC18H25Cl2N3OS
Molecular Weight402.39 g/mol
Exact Mass401.11
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1CCCCC1NC(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C18H23N3OS.2ClH/c19-11-14-8-4-5-9-15(14)21-18(22)16-12-23-17(20-16)10-13-6-2-1-3-7-13;;/h1-3,6-7,12,14-15H,4-5,8-11,19H2,(H,21,22);2*1H
InChIKeyRELCDZGMWUULJG-UHFFFAOYSA-N
XLogP3.82
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 119600962
N-[2-(aminomethyl)cyclopentyl]-2-phenyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119604930
N-[2-(aminomethyl)cyclohexyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119612343
N-[2-(aminomethyl)cyclohexyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 119611593
2-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1,3-thiazole-4-carboxamide
CID 166311557
2-(aminomethyl)-N-(2-ethylcyclohexyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119732974
4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230199
2-(aminomethyl)-N-[2-(hydroxymethyl)cyclopentyl]-1,3-thiazole-4-carboxamide
CID 103811444
N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119613700
2-(aminomethyl)-N-(2-ethylcyclohexyl)-1,3-thiazole-4-carboxamide
CID 66376467
2-(aminomethyl)-N-(2-phenylcyclopentyl)-1,3-thiazole-4-carboxamide
CID 119783085
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119455960

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119609820) is N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride is Cl.Cl.NCC1CCCCC1NC(=O)c1csc(Cc2ccccc2)n1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is RELCDZGMWUULJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.2ClH/c19-11-14-8-4-5-9-15(14)21-18(22)16-12-23-17(20-16)10-13-6-2-1-3-7-13;;/h1-3,6-7,12,14-15H,4-5,8-11,19H2,(H,21,22);2*1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride?
N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 402.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119609820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).