N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride

C18H23Cl2N3O3S — CID 119476191

IUPACN-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC1CCC(NC(=O)c2csc(-c3ccc4c(c3)OCCO4)n2)CC1
InChIInChI=1S/C18H21N3O3S.2ClH/c19-12-2-4-13(5-3-12)20-17(22)14-10-25-18(21-14)11-1-6-15-16(9-11)24-8-7-23-15;;/h1,6,9-10,12-13H,2-5,7-8,19H2,(H,20,22);2*1H
InChIKeyDTZAMIJJCIMGBR-UHFFFAOYSA-N
MW432.37 g/mol
LogP3.42
Rot. Bonds3

About N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride

N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119476191) has the molecular formula C18H23Cl2N3O3S and a molecular weight of 432.37 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119476191
Molecular FormulaC18H23Cl2N3O3S
Molecular Weight432.37 g/mol
Exact Mass431.08
IUPAC NameN-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC1CCC(NC(=O)c2csc(-c3ccc4c(c3)OCCO4)n2)CC1
InChIInChI=1S/C18H21N3O3S.2ClH/c19-12-2-4-13(5-3-12)20-17(22)14-10-25-18(21-14)11-1-6-15-16(9-11)24-8-7-23-15;;/h1,6,9-10,12-13H,2-5,7-8,19H2,(H,20,22);2*1H
InChIKeyDTZAMIJJCIMGBR-UHFFFAOYSA-N
XLogP3.42
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119501589
N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride
CID 119478540
(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119610815
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-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119477818
2-(4-chlorophenyl)-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 26736860
N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 119569947
N-(4-aminocyclohexyl)-2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide
CID 119477819
2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide
CID 95305807

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119476191) is N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride is Cl.Cl.NC1CCC(NC(=O)c2csc(-c3ccc4c(c3)OCCO4)n2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is DTZAMIJJCIMGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S.2ClH/c19-12-2-4-13(5-3-12)20-17(22)14-10-25-18(21-14)11-1-6-15-16(9-11)24-8-7-23-15;;/h1,6,9-10,12-13H,2-5,7-8,19H2,(H,20,22);2*1H.
What are the key properties of N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 432.37 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119476191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).