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

C20H27Cl2N3O4 — CID 119591754

IUPACN-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC(NC(=O)c1ncoc1-c1ccc2c(c1)OCCO2)C1CCCCC1
InChIInChI=1S/C20H25N3O4.2ClH/c21-11-15(13-4-2-1-3-5-13)23-20(24)18-19(27-12-22-18)14-6-7-16-17(10-14)26-9-8-25-16;;/h6-7,10,12-13,15H,1-5,8-9,11,21H2,(H,23,24);2*1H
InChIKeyLQCGKGDOLSJMOL-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.59
Rot. Bonds5

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

N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride (PubChem CID 119591754) has the molecular formula C20H27Cl2N3O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride
PubChem CID119591754
Molecular FormulaC20H27Cl2N3O4
Molecular Weight444.36 g/mol
Exact Mass443.14
IUPAC NameN-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC(NC(=O)c1ncoc1-c1ccc2c(c1)OCCO2)C1CCCCC1
InChIInChI=1S/C20H25N3O4.2ClH/c21-11-15(13-4-2-1-3-5-13)23-20(24)18-19(27-12-22-18)14-6-7-16-17(10-14)26-9-8-25-16;;/h6-7,10,12-13,15H,1-5,8-9,11,21H2,(H,23,24);2*1H
InChIKeyLQCGKGDOLSJMOL-UHFFFAOYSA-N
XLogP3.59
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride (CID 119591754) is N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride is Cl.Cl.NCC(NC(=O)c1ncoc1-c1ccc2c(c1)OCCO2)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride?
The InChIKey is LQCGKGDOLSJMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.2ClH/c21-11-15(13-4-2-1-3-5-13)23-20(24)18-19(27-12-22-18)14-6-7-16-17(10-14)26-9-8-25-16;;/h6-7,10,12-13,15H,1-5,8-9,11,21H2,(H,23,24);2*1H.
What are the key properties of N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride?
N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride has a molecular weight of 444.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119591754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).