2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole

C20H21IN2O — CID 99968142

IUPAC2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
SMILESC[C@H]1CCCCN1Cc1ccc2oc(-c3cccc(I)c3)nc2c1
InChIInChI=1S/C20H21IN2O/c1-14-5-2-3-10-23(14)13-15-8-9-19-18(11-15)22-20(24-19)16-6-4-7-17(21)12-16/h4,6-9,11-12,14H,2-3,5,10,13H2,1H3/t14-/m0/s1
InChIKeyLBYYUHPIBJSMIJ-AWEZNQCLSA-N
MW432.31 g/mol
LogP5.47
Rot. Bonds3

About 2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole

2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 99968142) has the molecular formula C20H21IN2O and a molecular weight of 432.31 g/mol. Its IUPAC name is 2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
PubChem CID99968142
Molecular FormulaC20H21IN2O
Molecular Weight432.31 g/mol
Exact Mass432.07
IUPAC Name2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
SMILESC[C@H]1CCCCN1Cc1ccc2oc(-c3cccc(I)c3)nc2c1
InChIInChI=1S/C20H21IN2O/c1-14-5-2-3-10-23(14)13-15-8-9-19-18(11-15)22-20(24-19)16-6-4-7-17(21)12-16/h4,6-9,11-12,14H,2-3,5,10,13H2,1H3/t14-/m0/s1
InChIKeyLBYYUHPIBJSMIJ-AWEZNQCLSA-N
XLogP5.47
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682457
2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454
2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
CID 91682494
2-(3-chlorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
CID 91682488
2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99968200
(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 129137982
2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99967149
1-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935
2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 91682473
5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole
CID 99968239
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
CID 2825944
5-ethyl-2-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-1,3-benzoxazole
CID 123290146

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole (CID 99968142) is 2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole is C[C@H]1CCCCN1Cc1ccc2oc(-c3cccc(I)c3)nc2c1.
What is the InChIKey of 2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is LBYYUHPIBJSMIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21IN2O/c1-14-5-2-3-10-23(14)13-15-8-9-19-18(11-15)22-20(24-19)16-6-4-7-17(21)12-16/h4,6-9,11-12,14H,2-3,5,10,13H2,1H3/t14-/m0/s1.
What are the key properties of 2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole?
2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 432.31 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 99968142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).