2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride

C14H16ClN3O3S — CID 119699872

IUPAC2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC(NC(=O)c1csc(CN)n1)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H15N3O3S.ClH/c1-8(9-2-3-11-12(4-9)20-7-19-11)16-14(18)10-6-21-13(5-15)17-10;/h2-4,6,8H,5,7,15H2,1H3,(H,16,18);1H
InChIKeyUHKVGBNBBAREAZ-UHFFFAOYSA-N
MW341.82 g/mol
LogP2.24
Rot. Bonds4

About 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119699872) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119699872
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC(NC(=O)c1csc(CN)n1)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H15N3O3S.ClH/c1-8(9-2-3-11-12(4-9)20-7-19-11)16-14(18)10-6-21-13(5-15)17-10;/h2-4,6,8H,5,7,15H2,1H3,(H,16,18);1H
InChIKeyUHKVGBNBBAREAZ-UHFFFAOYSA-N
XLogP2.24
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 62787001
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 95043842
2-(aminomethyl)-N-[1-(3,4-dichlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 66377096
2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81359342
2-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81363190
2-(aminomethyl)-N-[1-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119736222
2-(aminomethyl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119741182
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 843900
2-(aminomethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 106212855
2-(aminomethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 66377301
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621962

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 119699872) is 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride is CC(NC(=O)c1csc(CN)n1)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is UHKVGBNBBAREAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S.ClH/c1-8(9-2-3-11-12(4-9)20-7-19-11)16-14(18)10-6-21-13(5-15)17-10;/h2-4,6,8H,5,7,15H2,1H3,(H,16,18);1H.
What are the key properties of 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 341.82 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119699872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).