N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide

C16H18IN3O2 — CID 69177534

IUPACN-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide
SMILESCc1nc2c(C(=O)NC3C4CCN(CC4)C3I)cccc2o1
InChIInChI=1S/C16H18IN3O2/c1-9-18-14-11(3-2-4-12(14)22-9)16(21)19-13-10-5-7-20(8-6-10)15(13)17/h2-4,10,13,15H,5-8H2,1H3,(H,19,21)
InChIKeyDNYHOBFZOREJAG-UHFFFAOYSA-N
MW411.24 g/mol
LogP2.72
Rot. Bonds2

About N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide

N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide (PubChem CID 69177534) has the molecular formula C16H18IN3O2 and a molecular weight of 411.24 g/mol. Its IUPAC name is N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide
PubChem CID69177534
Molecular FormulaC16H18IN3O2
Molecular Weight411.24 g/mol
Exact Mass411.04
IUPAC NameN-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide
SMILESCc1nc2c(C(=O)NC3C4CCN(CC4)C3I)cccc2o1
InChIInChI=1S/C16H18IN3O2/c1-9-18-14-11(3-2-4-12(14)22-9)16(21)19-13-10-5-7-20(8-6-10)15(13)17/h2-4,10,13,15H,5-8H2,1H3,(H,19,21)
InChIKeyDNYHOBFZOREJAG-UHFFFAOYSA-N
XLogP2.72
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 69369475
2-(4-chloro-2-methoxyphenyl)-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 69369270
1-(2-methyl-1,3-benzoxazol-4-yl)ethanone
CID 59626054
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide
CID 24853406
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
CID 24851722
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-piperidin-1-yl-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66873979
N-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-2-piperazin-1-yl-1,3-benzoxazole-4-carboxamide
CID 66874058
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66891656
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-1-methylsulfanylprop-1-enyl]-1,3-benzoxazole-4-carboxamide;ethane
CID 143281824
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 68998556
2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 11552277

Frequently Asked Questions

What is the IUPAC name of N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide (CID 69177534) is N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide is Cc1nc2c(C(=O)NC3C4CCN(CC4)C3I)cccc2o1.
What is the InChIKey of N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide?
The InChIKey is DNYHOBFZOREJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3O2/c1-9-18-14-11(3-2-4-12(14)22-9)16(21)19-13-10-5-7-20(8-6-10)15(13)17/h2-4,10,13,15H,5-8H2,1H3,(H,19,21).
What are the key properties of N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide?
N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide has a molecular weight of 411.24 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 69177534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).