N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride

C19H23Cl2N3O3S — CID 119456827

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CC2CCC(C1)N2)c1csc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H21N3O3S.2ClH/c23-18(21-14-8-12-2-3-13(9-14)20-12)15-10-26-19(22-15)11-1-4-16-17(7-11)25-6-5-24-16;;/h1,4,7,10,12-14,20H,2-3,5-6,8-9H2,(H,21,23);2*1H
InChIKeyZHTIQGJYDMDLAM-UHFFFAOYSA-N
MW444.38 g/mol
LogP3.44
Rot. Bonds3

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119456827) has the molecular formula C19H23Cl2N3O3S and a molecular weight of 444.38 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119456827
Molecular FormulaC19H23Cl2N3O3S
Molecular Weight444.38 g/mol
Exact Mass443.08
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CC2CCC(C1)N2)c1csc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H21N3O3S.2ClH/c23-18(21-14-8-12-2-3-13(9-14)20-12)15-10-26-19(22-15)11-1-4-16-17(7-11)25-6-5-24-16;;/h1,4,7,10,12-14,20H,2-3,5-6,8-9H2,(H,21,23);2*1H
InChIKeyZHTIQGJYDMDLAM-UHFFFAOYSA-N
XLogP3.44
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119476191
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-phenyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119459274
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119457021
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119459288
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119501589
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 119455343
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2-chlorophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119456733
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120943497
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 119456734
N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119610815
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
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-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 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) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NC1CC2CCC(C1)N2)c1csc(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is ZHTIQGJYDMDLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S.2ClH/c23-18(21-14-8-12-2-3-13(9-14)20-12)15-10-26-19(22-15)11-1-4-16-17(7-11)25-6-5-24-16;;/h1,4,7,10,12-14,20H,2-3,5-6,8-9H2,(H,21,23);2*1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 444.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119456827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).