N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

C23H24N6O3 — CID 73332446

IUPACN-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCC(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2ccccc21
InChIInChI=1S/C23H24N6O3/c1-15(2)12-16(13-24)22(31)28-11-5-6-17(28)14-29-19-8-4-3-7-18(19)26-23(29)27-21(30)20-9-10-25-32-20/h3-4,7-10,12,15,17H,5-6,11,14H2,1-2H3,(H,26,27,30)/b16-12+/t17-/m1/s1
InChIKeyUIKLDSUEMDXSAO-NWNNTGRJSA-N
MW432.48 g/mol
LogP3.37
Rot. Bonds6

About N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 73332446) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID73332446
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC NameN-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCC(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2ccccc21
InChIInChI=1S/C23H24N6O3/c1-15(2)12-16(13-24)22(31)28-11-5-6-17(28)14-29-19-8-4-3-7-18(19)26-23(29)27-21(30)20-9-10-25-32-20/h3-4,7-10,12,15,17H,5-6,11,14H2,1-2H3,(H,26,27,30)/b16-12+/t17-/m1/s1
InChIKeyUIKLDSUEMDXSAO-NWNNTGRJSA-N
XLogP3.37
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 73332446) is N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is CC(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2ccccc21.
What is the InChIKey of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is UIKLDSUEMDXSAO-NWNNTGRJSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-15(2)12-16(13-24)22(31)28-11-5-6-17(28)14-29-19-8-4-3-7-18(19)26-23(29)27-21(30)20-9-10-25-32-20/h3-4,7-10,12,15,17H,5-6,11,14H2,1-2H3,(H,26,27,30)/b16-12+/t17-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 73332446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).