2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride

C15H19Cl2N3O3S — CID 119501589

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCNCCNC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1.Cl.Cl
InChIInChI=1S/C15H17N3O3S.2ClH/c1-16-4-5-17-14(19)11-9-22-15(18-11)10-2-3-12-13(8-10)21-7-6-20-12;;/h2-3,8-9,16H,4-7H2,1H3,(H,17,19);2*1H
InChIKeyKADAQIQQUHEAMV-UHFFFAOYSA-N
MW392.31 g/mol
LogP2.37
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119501589) has the molecular formula C15H19Cl2N3O3S and a molecular weight of 392.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119501589
Molecular FormulaC15H19Cl2N3O3S
Molecular Weight392.31 g/mol
Exact Mass391.05
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCNCCNC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1.Cl.Cl
InChIInChI=1S/C15H17N3O3S.2ClH/c1-16-4-5-17-14(19)11-9-22-15(18-11)10-2-3-12-13(8-10)21-7-6-20-12;;/h2-3,8-9,16H,4-7H2,1H3,(H,17,19);2*1H
InChIKeyKADAQIQQUHEAMV-UHFFFAOYSA-N
XLogP2.37
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-ethylbutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 119641293
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120943497
N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119476191
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid
CID 119362392
N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 119569947
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119456827
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 119446990
N-[2-(methylamino)ethyl]-2-(5-methylfuran-2-yl)-1,3-thiazole-4-carboxamide
CID 119504269
N-[2-(methylamino)ethyl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119503151
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-piperidin-4-yl-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119824275
2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 122067342
N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 119570302

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119501589) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride is CNCCNC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1.Cl.Cl.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is KADAQIQQUHEAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S.2ClH/c1-16-4-5-17-14(19)11-9-22-15(18-11)10-2-3-12-13(8-10)21-7-6-20-12;;/h2-3,8-9,16H,4-7H2,1H3,(H,17,19);2*1H.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 392.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119501589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).