N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide

C21H24IN3O3 — CID 154554774

IUPACN-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide
SMILESCN(C(=O)c1coc(C2CCN(C(=O)CI)CC2)n1)[C@@H]1CCc2ccccc21
InChIInChI=1S/C21H24IN3O3/c1-24(18-7-6-14-4-2-3-5-16(14)18)21(27)17-13-28-20(23-17)15-8-10-25(11-9-15)19(26)12-22/h2-5,13,15,18H,6-12H2,1H3/t18-/m1/s1
InChIKeyANMFBDWKRIJILM-GOSISDBHSA-N
MW493.35 g/mol
LogP3.58
Rot. Bonds4

About N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide (PubChem CID 154554774) has the molecular formula C21H24IN3O3 and a molecular weight of 493.35 g/mol. Its IUPAC name is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide
PubChem CID154554774
Molecular FormulaC21H24IN3O3
Molecular Weight493.35 g/mol
Exact Mass493.09
IUPAC NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide
SMILESCN(C(=O)c1coc(C2CCN(C(=O)CI)CC2)n1)[C@@H]1CCc2ccccc21
InChIInChI=1S/C21H24IN3O3/c1-24(18-7-6-14-4-2-3-5-16(14)18)21(27)17-13-28-20(23-17)15-8-10-25(11-9-15)19(26)12-22/h2-5,13,15,18H,6-12H2,1H3/t18-/m1/s1
InChIKeyANMFBDWKRIJILM-GOSISDBHSA-N
XLogP3.58
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide (CID 154554774) is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide is CN(C(=O)c1coc(C2CCN(C(=O)CI)CC2)n1)[C@@H]1CCc2ccccc21.
What is the InChIKey of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is ANMFBDWKRIJILM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24IN3O3/c1-24(18-7-6-14-4-2-3-5-16(14)18)21(27)17-13-28-20(23-17)15-8-10-25(11-9-15)19(26)12-22/h2-5,13,15,18H,6-12H2,1H3/t18-/m1/s1.
What are the key properties of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide?
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 493.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[1-(2-iodoacetyl)piperidin-4-yl]-N-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 154554774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).