N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride

C42H37ClN10O8 — CID 157450185

IUPACN-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride
SMILESCCc1ccc2c(c1)nc(NC(=O)c1ccno1)n2-c1cccc(C)c1.Cl.Nc1cccc(-n2c(NC(=O)c3ccno3)nc3cc(CO)ccc32)c1.O=C(O)c1ccno1
InChIInChI=1S/C20H18N4O2.C18H15N5O3.C4H3NO3.ClH/c1-3-14-7-8-17-16(12-14)22-20(23-19(25)18-9-10-21-26-18)24(17)15-6-4-5-13(2)11-15;19-12-2-1-3-13(9-12)23-15-5-4-11(10-24)8-14(15)21-18(23)22-17(25)16-6-7-20-26-16;6-4(7)3-1-2-5-8-3;/h4-12H,3H2,1-2H3,(H,22,23,25);1-9,24H,10,19H2,(H,21,22,25);1-2H,(H,6,7);1H
InChIKeyRPASFDNYCLESRT-UHFFFAOYSA-N
MW845.27 g/mol
LogP7.27
Rot. Bonds9

About N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride

N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride (PubChem CID 157450185) has the molecular formula C42H37ClN10O8 and a molecular weight of 845.27 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride
PubChem CID157450185
Molecular FormulaC42H37ClN10O8
Molecular Weight845.27 g/mol
Exact Mass844.25
IUPAC NameN-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride
SMILESCCc1ccc2c(c1)nc(NC(=O)c1ccno1)n2-c1cccc(C)c1.Cl.Nc1cccc(-n2c(NC(=O)c3ccno3)nc3cc(CO)ccc32)c1.O=C(O)c1ccno1
InChIInChI=1S/C20H18N4O2.C18H15N5O3.C4H3NO3.ClH/c1-3-14-7-8-17-16(12-14)22-20(23-19(25)18-9-10-21-26-18)24(17)15-6-4-5-13(2)11-15;19-12-2-1-3-13(9-12)23-15-5-4-11(10-24)8-14(15)21-18(23)22-17(25)16-6-7-20-26-16;6-4(7)3-1-2-5-8-3;/h4-12H,3H2,1-2H3,(H,22,23,25);1-9,24H,10,19H2,(H,21,22,25);1-2H,(H,6,7);1H
InChIKeyRPASFDNYCLESRT-UHFFFAOYSA-N
XLogP7.27
TPSA255.48 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.27
LogP ≤ 57.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride with MolForge

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Related Compounds

Tert-butyl 2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 90045235
(R)-tert-butyl 2-((5-(hydroxymethyl)-2-(isoxazole-5-carboxamido)-1H-benzo[d]imidazol-1-yl)methyl)pyrrolidine-1-carboxylate
CID 90045236
(R)-N-(5-(hydroxymethyl)-1-(pyrrolidin-2-ylmethyl)-1H-benzo[d]imidazol-2-yl)isoxazole-5-carboxamide
CID 90045343
N-[5-(hydroxymethyl)-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
CID 90045345
N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
CID 126737376
tert-butyl N-[3-[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate
CID 126738058
N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
CID 126738059
N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
CID 155380314
N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;methane;1,2-oxazole-5-carboxylic acid;prop-2-enoyl chloride;hydrochloride
CID 157530284
N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;prop-2-enoyl chloride
CID 158112252
N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride
CID 158737813
tert-butyl N-[3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate
CID 173680224

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride?
The IUPAC name of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride (CID 157450185) is N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride is CCc1ccc2c(c1)nc(NC(=O)c1ccno1)n2-c1cccc(C)c1.Cl.Nc1cccc(-n2c(NC(=O)c3ccno3)nc3cc(CO)ccc32)c1.O=C(O)c1ccno1.
What is the InChIKey of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride?
The InChIKey is RPASFDNYCLESRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.C18H15N5O3.C4H3NO3.ClH/c1-3-14-7-8-17-16(12-14)22-20(23-19(25)18-9-10-21-26-18)24(17)15-6-4-5-13(2)11-15;19-12-2-1-3-13(9-12)23-15-5-4-11(10-24)8-14(15)21-18(23)22-17(25)16-6-7-20-26-16;6-4(7)3-1-2-5-8-3;/h4-12H,3H2,1-2H3,(H,22,23,25);1-9,24H,10,19H2,(H,21,22,25);1-2H,(H,6,7);1H.
What are the key properties of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride?
N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride has a molecular weight of 845.27 g/mol, XLogP of 7.27, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;1,2-oxazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 157450185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).