N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide

C54H68N12O6S2 — CID 159022416

IUPACN-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide
SMILESCC.CC.CC.CC.CC.CC.O=C(Nc1ccccc1)c1ccon1.O=C(Nc1nc2ccccc2[nH]1)c1ccon1.O=C(Nc1nccs1)c1ccccc1.O=C(Nc1nccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C11H8N4O2.C11H8N4OS.C10H8N2O2.C10H8N2OS.6C2H6/c16-10(9-5-6-17-15-9)14-11-12-7-3-1-2-4-8(7)13-11;16-10(15-11-12-5-6-17-11)9-13-7-3-1-2-4-8(7)14-9;13-10(9-6-7-14-12-9)11-8-4-2-1-3-5-8;13-9(8-4-2-1-3-5-8)12-10-11-6-7-14-10;6*1-2/h1-6H,(H2,12,13,14,16);1-6H,(H,13,14)(H,12,15,16);1-7H,(H,11,13);1-7H,(H,11,12,13);6*1-2H3
InChIKeyJTWDHIJSGSMANF-UHFFFAOYSA-N
MW1045.35 g/mol
LogP14.55
Rot. Bonds8

About N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide

N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide (PubChem CID 159022416) has the molecular formula C54H68N12O6S2 and a molecular weight of 1045.35 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide
PubChem CID159022416
Molecular FormulaC54H68N12O6S2
Molecular Weight1045.35 g/mol
Exact Mass1044.48
IUPAC NameN-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide
SMILESCC.CC.CC.CC.CC.CC.O=C(Nc1ccccc1)c1ccon1.O=C(Nc1nc2ccccc2[nH]1)c1ccon1.O=C(Nc1nccs1)c1ccccc1.O=C(Nc1nccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C11H8N4O2.C11H8N4OS.C10H8N2O2.C10H8N2OS.6C2H6/c16-10(9-5-6-17-15-9)14-11-12-7-3-1-2-4-8(7)13-11;16-10(15-11-12-5-6-17-11)9-13-7-3-1-2-4-8(7)14-9;13-10(9-6-7-14-12-9)11-8-4-2-1-3-5-8;13-9(8-4-2-1-3-5-8)12-10-11-6-7-14-10;6*1-2/h1-6H,(H2,12,13,14,16);1-6H,(H,13,14)(H,12,15,16);1-7H,(H,11,13);1-7H,(H,11,12,13);6*1-2H3
InChIKeyJTWDHIJSGSMANF-UHFFFAOYSA-N
XLogP14.55
TPSA251.60 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.35
LogP ≤ 514.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Related Compounds

2-(5-methyl-1,2-oxazol-3-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 136488113
N-[(3S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxohexan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 162187022
N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(3S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 164096263

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide (CID 159022416) is N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide is CC.CC.CC.CC.CC.CC.O=C(Nc1ccccc1)c1ccon1.O=C(Nc1nc2ccccc2[nH]1)c1ccon1.O=C(Nc1nccs1)c1ccccc1.O=C(Nc1nccs1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide?
The InChIKey is JTWDHIJSGSMANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2.C11H8N4OS.C10H8N2O2.C10H8N2OS.6C2H6/c16-10(9-5-6-17-15-9)14-11-12-7-3-1-2-4-8(7)13-11;16-10(15-11-12-5-6-17-11)9-13-7-3-1-2-4-8(7)14-9;13-10(9-6-7-14-12-9)11-8-4-2-1-3-5-8;13-9(8-4-2-1-3-5-8)12-10-11-6-7-14-10;6*1-2/h1-6H,(H2,12,13,14,16);1-6H,(H,13,14)(H,12,15,16);1-7H,(H,11,13);1-7H,(H,11,12,13);6*1-2H3.
What are the key properties of N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide?
N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide has a molecular weight of 1045.35 g/mol, XLogP of 14.55, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-1,2-oxazole-3-carboxamide;ethane;N-phenyl-1,2-oxazole-3-carboxamide;N-(1,3-thiazol-2-yl)benzamide;N-(1,3-thiazol-2-yl)-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 159022416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).