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

C45H35ClN10O9 — CID 158112252

IUPACN-[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
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccno3)nc3cc(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccno3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C21H17N5O4.C21H15N5O4.C3H3ClO/c2*1-2-19(28)23-14-4-3-5-15(11-14)26-17-7-6-13(12-27)10-16(17)24-21(26)25-20(29)18-8-9-22-30-18;1-2-3(4)5/h2-11,27H,1,12H2,(H,23,28)(H,24,25,29);2-12H,1H2,(H,23,28)(H,24,25,29);2H,1H2
InChIKeyFQOQNZFUGJRJEC-UHFFFAOYSA-N
MW895.29 g/mol
LogP7.02
Rot. Bonds13

About 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

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 (PubChem CID 158112252) has the molecular formula C45H35ClN10O9 and a molecular weight of 895.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158112252
Molecular FormulaC45H35ClN10O9
Molecular Weight895.29 g/mol
Exact Mass894.23
IUPAC NameN-[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
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccno3)nc3cc(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccno3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C21H17N5O4.C21H15N5O4.C3H3ClO/c2*1-2-19(28)23-14-4-3-5-15(11-14)26-17-7-6-13(12-27)10-16(17)24-21(26)25-20(29)18-8-9-22-30-18;1-2-3(4)5/h2-11,27H,1,12H2,(H,23,28)(H,24,25,29);2-12H,1H2,(H,23,28)(H,24,25,29);2H,1H2
InChIKeyFQOQNZFUGJRJEC-UHFFFAOYSA-N
XLogP7.02
TPSA258.47 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.29
LogP ≤ 57.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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-[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
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-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride
CID 158919432
1-[3-(1,2-Oxazol-3-yl)phenyl]benzimidazole-5-carbaldehyde;[1-(3-pyrrol-1-ylphenyl)benzimidazol-5-yl]methanol
CID 159004372
N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride
CID 159394126
N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;prop-2-enoyl chloride
CID 161435127
3-Cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate
CID 170645973

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccno3)nc3cc(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccno3)nc3cc(CO)ccc32)c1.
What is the InChIKey of 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?
The InChIKey is FQOQNZFUGJRJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4.C21H15N5O4.C3H3ClO/c2*1-2-19(28)23-14-4-3-5-15(11-14)26-17-7-6-13(12-27)10-16(17)24-21(26)25-20(29)18-8-9-22-30-18;1-2-3(4)5/h2-11,27H,1,12H2,(H,23,28)(H,24,25,29);2-12H,1H2,(H,23,28)(H,24,25,29);2H,1H2.
What are the key properties of 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?
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 has a molecular weight of 895.29 g/mol, XLogP of 7.02, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158112252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).