N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride

C18H23Cl2N3O4 — CID 119478540

IUPACN-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC1CCC(NC(=O)c2ncoc2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H21N3O4.2ClH/c19-12-2-4-13(5-3-12)21-18(22)16-17(25-10-20-16)11-1-6-14-15(9-11)24-8-7-23-14;;/h1,6,9-10,12-13H,2-5,7-8,19H2,(H,21,22);2*1H
InChIKeyIJAZSLTVEZGGKO-UHFFFAOYSA-N
MW416.31 g/mol
LogP2.96
Rot. Bonds3

About N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride

N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride (PubChem CID 119478540) has the molecular formula C18H23Cl2N3O4 and a molecular weight of 416.31 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride
PubChem CID119478540
Molecular FormulaC18H23Cl2N3O4
Molecular Weight416.31 g/mol
Exact Mass415.11
IUPAC NameN-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC1CCC(NC(=O)c2ncoc2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H21N3O4.2ClH/c19-12-2-4-13(5-3-12)21-18(22)16-17(25-10-20-16)11-1-6-14-15(9-11)24-8-7-23-14;;/h1,6,9-10,12-13H,2-5,7-8,19H2,(H,21,22);2*1H
InChIKeyIJAZSLTVEZGGKO-UHFFFAOYSA-N
XLogP2.96
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride
CID 119591754
N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119476191
N-cyclopropyl-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 73440583
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119493135
N-(2-amino-2-ethylbutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide
CID 119643418
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone
CID 124612021
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(oxan-2-ylmethylsulfonyl)-1,3-oxazole-4-carboxamide
CID 166232588
N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856
[3-(1-aminoethyl)piperidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone
CID 119596326
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 46949198
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696273
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119477281

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride (CID 119478540) is N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride is Cl.Cl.NC1CCC(NC(=O)c2ncoc2-c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride?
The InChIKey is IJAZSLTVEZGGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4.2ClH/c19-12-2-4-13(5-3-12)21-18(22)16-17(25-10-20-16)11-1-6-14-15(9-11)24-8-7-23-14;;/h1,6,9-10,12-13H,2-5,7-8,19H2,(H,21,22);2*1H.
What are the key properties of N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride?
N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride has a molecular weight of 416.31 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119478540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).